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/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR34a_5p-297e0d6a/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((......))))....._ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. 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: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. 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: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_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: 23.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 23.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 107.634 (S_DIST_RNA) chem. 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: -175.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.386832 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -46.156 Base-Backbone interact. energy: -0.182 local terms energy: -67.685321 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -175.412755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.412755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.441813 (E_RNA) where: Base-Base interactions energy: -107.475 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.148 local terms energy: -67.819414 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -178.912725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.912725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.356817 (E_RNA) where: Base-Base interactions energy: -123.637 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.648 local terms energy: -55.071954 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -129.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.669501 (E_RNA) where: Base-Base interactions energy: -69.979 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.301 local terms energy: -61.389834 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -147.439404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.439404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.642254 (E_RNA) where: Base-Base interactions energy: -98.639 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.287 local terms energy: -48.715651 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -153.641376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.691421 (E_RNA) where: Base-Base interactions energy: -85.179 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.174 local terms energy: -68.338523 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -165.883549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.883549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.924582 (E_RNA) where: Base-Base interactions energy: -104.429 where: short stacking energy: -46.530 Base-Backbone interact. energy: -1.061 local terms energy: -60.434413 where: bonds (distance) C4'-P energy: -5.938 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -174.681744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.681744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.742760 (E_RNA) where: Base-Base interactions energy: -113.954 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.168 local terms energy: -60.620581 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -162.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.451969 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.675 local terms energy: -57.163237 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -114.799274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.799274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783673 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.076 local terms energy: -47.918383 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -5.618 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -198.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.112195 (E_RNA) where: Base-Base interactions energy: -131.295 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.085 local terms energy: -66.732113 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -219.850743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447255 (E_RNA) where: Base-Base interactions energy: -145.414 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.627 local terms energy: -74.406441 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -236.451563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665723 (E_RNA) where: Base-Base interactions energy: -155.031 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.665 local terms energy: -80.970254 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -162.856723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.856723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.472220 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -53.237 Base-Backbone interact. energy: 0.631 local terms energy: -63.138985 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -11.024 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -137.404850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.404850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.167718 (E_RNA) where: Base-Base interactions energy: -78.455 where: short stacking energy: -44.059 Base-Backbone interact. energy: 0.461 local terms energy: -61.173564 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -9.632 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -167.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.610187 (E_RNA) where: Base-Base interactions energy: -95.742 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.025 local terms energy: -71.843772 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -166.881888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.881888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.915159 (E_RNA) where: Base-Base interactions energy: -105.227 where: short stacking energy: -46.931 Base-Backbone interact. energy: 0.003 local terms energy: -61.691096 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -164.576772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.576772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.604798 (E_RNA) where: Base-Base interactions energy: -100.879 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.146 local terms energy: -63.580064 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -160.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.831404 (E_RNA) where: Base-Base interactions energy: -109.177 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.189 local terms energy: -52.466198 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -153.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.004013 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -43.745 Base-Backbone interact. energy: -0.682 local terms energy: -48.902674 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -197.882309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.882309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.984244 (E_RNA) where: Base-Base interactions energy: -125.964 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.094 local terms energy: -71.926927 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -221.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.378834 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.474 local terms energy: -76.170545 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -233.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.922754 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.001 local terms energy: -74.225039 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -169.809795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.809795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.251830 (E_RNA) where: Base-Base interactions energy: -103.927 where: short stacking energy: -55.977 Base-Backbone interact. energy: -0.274 local terms energy: -66.051282 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -179.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.965303 (E_RNA) where: Base-Base interactions energy: -112.053 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.102 local terms energy: -67.810266 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -136.048046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.048046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.141260 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.725 local terms energy: -67.605870 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -13.357 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -167.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.393359 (E_RNA) where: Base-Base interactions energy: -102.236 where: short stacking energy: -42.830 Base-Backbone interact. energy: -0.794 local terms energy: -64.363725 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -168.243024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.410445 (E_RNA) where: Base-Base interactions energy: -98.837 where: short stacking energy: -48.834 Base-Backbone interact. energy: -0.177 local terms energy: -69.396942 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -147.378145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.378145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.489803 (E_RNA) where: Base-Base interactions energy: -84.624 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.284 local terms energy: -62.582084 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -163.114904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.114904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.114904 (E_RNA) where: Base-Base interactions energy: -108.895 where: short stacking energy: -41.353 Base-Backbone interact. energy: 1.061 local terms energy: -55.280937 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -199.412309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.412309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.412309 (E_RNA) where: Base-Base interactions energy: -121.487 where: short stacking energy: -69.661 Base-Backbone interact. energy: -0.107 local terms energy: -77.817886 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -240.173953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.173953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.173953 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.095 local terms energy: -79.889446 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -236.570798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.126447 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.006 local terms energy: -71.677048 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -190.043801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.043801 (E_RNA) where: Base-Base interactions energy: -114.468 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.011 local terms energy: -75.565500 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -161.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.802886 (E_RNA) where: Base-Base interactions energy: -101.287 where: short stacking energy: -47.164 Base-Backbone interact. energy: -0.412 local terms energy: -60.103752 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -199.625572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.625572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.625572 (E_RNA) where: Base-Base interactions energy: -129.102 where: short stacking energy: -62.997 Base-Backbone interact. energy: -0.599 local terms energy: -69.925097 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -115.161859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.161859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.186623 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -43.976 Base-Backbone interact. energy: -0.407 local terms energy: -45.529610 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -5.294 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -156.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.879906 (E_RNA) where: Base-Base interactions energy: -93.446 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.027 local terms energy: -63.406874 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -168.553889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.553889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.593438 (E_RNA) where: Base-Base interactions energy: -106.940 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.326 local terms energy: -61.327835 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -155.909461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.909461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.925189 (E_RNA) where: Base-Base interactions energy: -104.656 where: short stacking energy: -45.355 Base-Backbone interact. energy: -0.077 local terms energy: -51.191750 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -245.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.264179 (E_RNA) where: Base-Base interactions energy: -167.668 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.005 local terms energy: -78.590480 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -200.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426208 (E_RNA) where: Base-Base interactions energy: -128.543 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.287 local terms energy: -71.595942 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -232.950220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.950220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.396636 (E_RNA) where: Base-Base interactions energy: -157.060 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.080 local terms energy: -76.257298 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -194.517906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.517906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.517906 (E_RNA) where: Base-Base interactions energy: -124.665 where: short stacking energy: -60.736 Base-Backbone interact. energy: 0.002 local terms energy: -69.854805 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -202.193439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.193439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.399422 (E_RNA) where: Base-Base interactions energy: -129.486 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.287 local terms energy: -72.626627 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -165.253544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.768967 (E_RNA) where: Base-Base interactions energy: -99.756 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.082 local terms energy: -65.930955 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -167.420056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.420056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.420056 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -48.988 Base-Backbone interact. energy: 0.247 local terms energy: -65.256786 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -112.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.064839 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.066 local terms energy: -58.003036 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -6.823 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -150.641491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.641491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.654441 (E_RNA) where: Base-Base interactions energy: -96.380 where: short stacking energy: -41.158 Base-Backbone interact. energy: -0.133 local terms energy: -54.141058 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -155.299272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.299272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.398169 (E_RNA) where: Base-Base interactions energy: -91.876 where: short stacking energy: -43.887 Base-Backbone interact. energy: 0.797 local terms energy: -64.319411 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.516619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.516619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.820228 (E_RNA) where: Base-Base interactions energy: -163.119 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.238 local terms energy: -81.463134 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -238.485891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.485891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.755384 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.250 local terms energy: -76.565263 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -191.416460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.416460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.485257 (E_RNA) where: Base-Base interactions energy: -119.731 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.481 local terms energy: -71.272655 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -199.657745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.657745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.182337 (E_RNA) where: Base-Base interactions energy: -133.463 where: short stacking energy: -61.767 Base-Backbone interact. energy: -0.193 local terms energy: -66.526405 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -185.873108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.873108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.181462 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -48.895 Base-Backbone interact. energy: 0.758 local terms energy: -62.485144 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -8.061 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -178.455817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.842026 (E_RNA) where: Base-Base interactions energy: -113.647 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.303 local terms energy: -64.891783 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -160.256701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.256701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.305660 (E_RNA) where: Base-Base interactions energy: -93.477 where: short stacking energy: -41.446 Base-Backbone interact. energy: 0.638 local terms energy: -67.466881 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -164.411988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.411988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638422 (E_RNA) where: Base-Base interactions energy: -107.853 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.815 local terms energy: -55.970615 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -100.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684553 (E_RNA) where: Base-Base interactions energy: -49.418 where: short stacking energy: -23.670 Base-Backbone interact. energy: -0.380 local terms energy: -51.886530 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 1.363 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -159.072114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.072114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.247589 (E_RNA) where: Base-Base interactions energy: -96.095 where: short stacking energy: -39.862 Base-Backbone interact. energy: -1.158 local terms energy: -61.994705 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -244.646926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.646926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.734726 (E_RNA) where: Base-Base interactions energy: -166.582 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.413 local terms energy: -77.739511 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -235.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.971487 (E_RNA) where: Base-Base interactions energy: -158.120 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.625 local terms energy: -77.226320 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -222.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.983674 (E_RNA) where: Base-Base interactions energy: -150.857 where: short stacking energy: -66.729 Base-Backbone interact. energy: 2.823 local terms energy: -74.949431 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -177.860977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.860977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.950582 (E_RNA) where: Base-Base interactions energy: -113.115 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.987 local terms energy: -63.848184 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -186.343268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.365041 (E_RNA) where: Base-Base interactions energy: -112.934 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.001 local terms energy: -73.429809 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -197.820680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.820680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.820680 (E_RNA) where: Base-Base interactions energy: -133.685 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.040 local terms energy: -64.096009 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -168.328565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.328565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.446322 (E_RNA) where: Base-Base interactions energy: -106.570 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.326 local terms energy: -61.550261 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -160.829952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.829952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.843097 (E_RNA) where: Base-Base interactions energy: -103.658 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.745 local terms energy: -56.439838 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -163.610926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.610926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.614945 (E_RNA) where: Base-Base interactions energy: -109.424 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.283 local terms energy: -53.908169 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -132.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.579634 (E_RNA) where: Base-Base interactions energy: -78.358 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.500 local terms energy: -53.721139 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -245.536616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.536616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.645569 (E_RNA) where: Base-Base interactions energy: -158.401 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.012 local terms energy: -87.233093 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -232.166264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.166264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000158 (E_RNA) where: Base-Base interactions energy: -157.286 where: short stacking energy: -73.218 Base-Backbone interact. energy: 0.671 local terms energy: -76.385878 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -24.348 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: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -235.034643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.034643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.601418 (E_RNA) where: Base-Base interactions energy: -151.311 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.338 local terms energy: -83.952332 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -187.693361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.693361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.693361 (E_RNA) where: Base-Base interactions energy: -121.455 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.159 local terms energy: -66.079913 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -183.208111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.208111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.303562 (E_RNA) where: Base-Base interactions energy: -116.846 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.824 local terms energy: -65.633862 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -207.090379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.090379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.306248 (E_RNA) where: Base-Base interactions energy: -133.388 where: short stacking energy: -50.881 Base-Backbone interact. energy: 0.397 local terms energy: -74.315014 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -167.354186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.354186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.404859 (E_RNA) where: Base-Base interactions energy: -107.061 where: short stacking energy: -56.686 Base-Backbone interact. energy: 0.189 local terms energy: -60.533063 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -174.261870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.261870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273044 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -46.940 Base-Backbone interact. energy: -0.261 local terms energy: -66.254264 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -160.641866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.641866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.729414 (E_RNA) where: Base-Base interactions energy: -100.749 where: short stacking energy: -53.555 Base-Backbone interact. energy: 2.142 local terms energy: -62.122348 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -142.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.570420 (E_RNA) where: Base-Base interactions energy: -88.569 where: short stacking energy: -36.771 Base-Backbone interact. energy: 1.035 local terms energy: -55.036612 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -234.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259897 (E_RNA) where: Base-Base interactions energy: -156.501 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.630 local terms energy: -78.128915 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -238.588284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.855236 (E_RNA) where: Base-Base interactions energy: -159.839 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.634 local terms energy: -78.381658 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -230.589075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.589075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.619816 (E_RNA) where: Base-Base interactions energy: -159.735 where: short stacking energy: -66.284 Base-Backbone interact. energy: -1.394 local terms energy: -69.491062 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -173.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.310433 (E_RNA) where: Base-Base interactions energy: -108.916 where: short stacking energy: -47.771 Base-Backbone interact. energy: -0.547 local terms energy: -63.847500 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -222.331182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.452845 (E_RNA) where: Base-Base interactions energy: -152.626 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.289 local terms energy: -69.538411 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -167.197026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.197026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.218127 (E_RNA) where: Base-Base interactions energy: -110.347 where: short stacking energy: -47.958 Base-Backbone interact. energy: -1.047 local terms energy: -55.823964 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -170.028701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.028701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.089960 (E_RNA) where: Base-Base interactions energy: -106.859 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.141 local terms energy: -63.089822 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -153.969517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.969517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.005244 (E_RNA) where: Base-Base interactions energy: -99.110 where: short stacking energy: -37.663 Base-Backbone interact. energy: -0.734 local terms energy: -54.161713 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -161.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.282065 (E_RNA) where: Base-Base interactions energy: -103.029 where: short stacking energy: -43.297 Base-Backbone interact. energy: 0.397 local terms energy: -58.649932 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -153.082364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.082364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.215706 (E_RNA) where: Base-Base interactions energy: -92.736 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.321 local terms energy: -60.159260 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -243.640147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.640147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.040189 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -67.546 Base-Backbone interact. energy: -1.261 local terms energy: -82.395312 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -240.715082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.962379 (E_RNA) where: Base-Base interactions energy: -159.591 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.160 local terms energy: -81.210804 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -224.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.443758 (E_RNA) where: Base-Base interactions energy: -156.401 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.472 local terms energy: -67.570806 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -214.731251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.731251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754198 (E_RNA) where: Base-Base interactions energy: -146.454 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.037 local terms energy: -68.263899 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -178.433769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.433769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.518388 (E_RNA) where: Base-Base interactions energy: -109.487 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.030 local terms energy: -69.001313 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -189.255263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.255263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.255263 (E_RNA) where: Base-Base interactions energy: -115.137 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.129 local terms energy: -73.989607 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -172.768999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.768999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.015066 (E_RNA) where: Base-Base interactions energy: -105.347 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.122 local terms energy: -67.545270 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -165.393702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.393702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.447674 (E_RNA) where: Base-Base interactions energy: -103.989 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.134 local terms energy: -61.325043 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -169.034349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.395996 (E_RNA) where: Base-Base interactions energy: -120.532 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.035 local terms energy: -48.829609 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -9.136 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -0.230 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -158.930922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.930922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.119474 (E_RNA) where: Base-Base interactions energy: -102.020 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.472 local terms energy: -56.627559 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -245.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615856 (E_RNA) where: Base-Base interactions energy: -169.104 where: short stacking energy: -71.980 Base-Backbone interact. energy: -0.045 local terms energy: -76.466782 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -238.232264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.559237 (E_RNA) where: Base-Base interactions energy: -158.004 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.449 local terms energy: -80.106159 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -228.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.208023 (E_RNA) where: Base-Base interactions energy: -154.033 where: short stacking energy: -70.615 Base-Backbone interact. energy: -1.183 local terms energy: -72.991910 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -208.072676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.072676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.266521 (E_RNA) where: Base-Base interactions energy: -136.614 where: short stacking energy: -67.175 Base-Backbone interact. energy: 1.551 local terms energy: -73.203712 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -172.373033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.373033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.444278 (E_RNA) where: Base-Base interactions energy: -106.540 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.003 local terms energy: -65.900969 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -167.291503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.291503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.292134 (E_RNA) where: Base-Base interactions energy: -103.195 where: short stacking energy: -51.939 Base-Backbone interact. energy: -0.245 local terms energy: -63.852273 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -187.341990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.341990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.404248 (E_RNA) where: Base-Base interactions energy: -115.705 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.273 local terms energy: -71.426598 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -186.153004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.153004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.179149 (E_RNA) where: Base-Base interactions energy: -120.787 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.090 local terms energy: -65.302676 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -154.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.025387 (E_RNA) where: Base-Base interactions energy: -100.257 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.025 local terms energy: -53.742818 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -164.410138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.410138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.497470 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -41.715 Base-Backbone interact. energy: -0.282 local terms energy: -60.929455 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -248.925260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.925260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.522795 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.648 local terms energy: -83.934414 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -236.788865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.788865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.316937 (E_RNA) where: Base-Base interactions energy: -154.158 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.080 local terms energy: -83.079177 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -244.027152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.027152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.130761 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -66.572 Base-Backbone interact. energy: -0.001 local terms energy: -81.692510 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -214.221083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.221083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.232451 (E_RNA) where: Base-Base interactions energy: -135.763 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.020 local terms energy: -78.449205 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -183.794305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.794305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.841252 (E_RNA) where: Base-Base interactions energy: -125.603 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.171 local terms energy: -58.067297 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -191.558911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.558911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.073481 (E_RNA) where: Base-Base interactions energy: -119.530 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.108 local terms energy: -72.435828 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -162.332141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.373357 (E_RNA) where: Base-Base interactions energy: -99.403 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.023 local terms energy: -62.947344 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -158.991760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.991760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.991760 (E_RNA) where: Base-Base interactions energy: -96.645 where: short stacking energy: -43.213 Base-Backbone interact. energy: -0.002 local terms energy: -62.344245 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -157.835028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.835028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.885159 (E_RNA) where: Base-Base interactions energy: -95.972 where: short stacking energy: -51.930 Base-Backbone interact. energy: -0.204 local terms energy: -61.709243 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -161.028852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.028852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.274384 (E_RNA) where: Base-Base interactions energy: -99.930 where: short stacking energy: -41.120 Base-Backbone interact. energy: 0.345 local terms energy: -61.689546 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -240.216154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.216154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.386898 (E_RNA) where: Base-Base interactions energy: -160.346 where: short stacking energy: -69.721 Base-Backbone interact. energy: 0.125 local terms energy: -80.166238 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -234.095741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.095741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.263033 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -71.017 Base-Backbone interact. energy: -0.119 local terms energy: -73.750814 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -238.435319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.435319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.660642 (E_RNA) where: Base-Base interactions energy: -159.216 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.121 local terms energy: -79.323476 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -224.693757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.693757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.800269 (E_RNA) where: Base-Base interactions energy: -159.489 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.261 local terms energy: -65.050356 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -201.245997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.245997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.905130 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.057 local terms energy: -71.449081 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.659 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -171.287112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.287112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.544403 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -43.977 Base-Backbone interact. energy: -0.309 local terms energy: -62.230353 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -166.386418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.386418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.409204 (E_RNA) where: Base-Base interactions energy: -113.887 where: short stacking energy: -42.626 Base-Backbone interact. energy: 0.494 local terms energy: -53.015884 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -1.709 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -164.332043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.576341 (E_RNA) where: Base-Base interactions energy: -104.338 where: short stacking energy: -57.929 Base-Backbone interact. energy: -0.726 local terms energy: -59.511605 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -159.618604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.618604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.633455 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -37.236 Base-Backbone interact. energy: -0.158 local terms energy: -61.044130 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -10.790 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -178.325295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.325295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.419856 (E_RNA) where: Base-Base interactions energy: -119.326 where: short stacking energy: -58.938 Base-Backbone interact. energy: -0.106 local terms energy: -58.988311 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -246.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.577207 (E_RNA) where: Base-Base interactions energy: -159.324 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.323 local terms energy: -86.929922 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -237.160738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.160738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.624534 (E_RNA) where: Base-Base interactions energy: -157.510 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.053 local terms energy: -80.061306 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -234.521218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.521218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.197778 (E_RNA) where: Base-Base interactions energy: -160.688 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.049 local terms energy: -74.460358 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -221.201371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.201371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.201371 (E_RNA) where: Base-Base interactions energy: -143.018 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.190 local terms energy: -77.992515 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -231.588592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.588592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.838402 (E_RNA) where: Base-Base interactions energy: -155.512 where: short stacking energy: -63.572 Base-Backbone interact. energy: -0.047 local terms energy: -76.278880 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -178.287198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.287198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.479474 (E_RNA) where: Base-Base interactions energy: -115.839 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.005 local terms energy: -62.635288 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -173.130555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.130555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.150955 (E_RNA) where: Base-Base interactions energy: -110.957 where: short stacking energy: -53.412 Base-Backbone interact. energy: 0.871 local terms energy: -63.065934 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -164.040400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.040400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.232873 (E_RNA) where: Base-Base interactions energy: -96.881 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.736 local terms energy: -66.615697 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -165.966825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.966825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.048880 (E_RNA) where: Base-Base interactions energy: -101.086 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.101 local terms energy: -64.861053 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -177.445775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.445775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.484017 (E_RNA) where: Base-Base interactions energy: -119.658 where: short stacking energy: -61.924 Base-Backbone interact. energy: 0.895 local terms energy: -58.720615 where: bonds (distance) C4'-P energy: -5.656 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -244.837633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.837633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078268 (E_RNA) where: Base-Base interactions energy: -164.227 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.071 local terms energy: -80.780660 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -242.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877026 (E_RNA) where: Base-Base interactions energy: -162.695 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.277 local terms energy: -79.905154 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -234.193156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.610032 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -67.304 Base-Backbone interact. energy: -1.041 local terms energy: -68.959746 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -218.275482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.275482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.614987 (E_RNA) where: Base-Base interactions energy: -143.968 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.010 local terms energy: -74.636831 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -206.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.005859 (E_RNA) where: Base-Base interactions energy: -138.834 where: short stacking energy: -61.651 Base-Backbone interact. energy: -1.081 local terms energy: -67.090536 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -190.400840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.400840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.451529 (E_RNA) where: Base-Base interactions energy: -118.472 where: short stacking energy: -48.388 Base-Backbone interact. energy: -0.127 local terms energy: -71.852668 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -198.541982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207957 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.318 local terms energy: -71.657501 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -168.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.972262 (E_RNA) where: Base-Base interactions energy: -100.784 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.166 local terms energy: -68.023178 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -174.630674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.630674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730391 (E_RNA) where: Base-Base interactions energy: -117.314 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.603 local terms energy: -56.812693 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -9.854 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -160.216231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.216231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.274220 (E_RNA) where: Base-Base interactions energy: -91.236 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.000 local terms energy: -69.038424 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -243.753035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.753035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.874317 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.004 local terms energy: -76.756346 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -236.136793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.136793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.417898 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.597 local terms energy: -72.283872 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -2.421 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -230.259624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.259624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.383543 (E_RNA) where: Base-Base interactions energy: -154.713 where: short stacking energy: -72.654 Base-Backbone interact. energy: -0.174 local terms energy: -75.496472 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -231.850137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.850137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.975289 (E_RNA) where: Base-Base interactions energy: -152.213 where: short stacking energy: -69.157 Base-Backbone interact. energy: 0.485 local terms energy: -80.247446 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -217.025657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.025657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.039263 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.081 local terms energy: -74.970937 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -181.136732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.136732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.186364 (E_RNA) where: Base-Base interactions energy: -114.219 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.630 local terms energy: -66.337099 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -206.117064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.564088 (E_RNA) where: Base-Base interactions energy: -128.810 where: short stacking energy: -56.279 Base-Backbone interact. energy: -2.257 local terms energy: -75.497383 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -176.314536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.381310 (E_RNA) where: Base-Base interactions energy: -111.893 where: short stacking energy: -56.108 Base-Backbone interact. energy: -0.637 local terms energy: -63.850354 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -179.837956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.837956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.286271 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.636 local terms energy: -62.376542 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -152.986846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.986846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.160255 (E_RNA) where: Base-Base interactions energy: -92.281 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.124 local terms energy: -60.755349 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -237.157038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.157038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.415157 (E_RNA) where: Base-Base interactions energy: -160.674 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.010 local terms energy: -76.731391 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -238.549036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620545 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.596 local terms energy: -83.338347 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -239.971191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.971191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.240072 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -76.848 Base-Backbone interact. energy: 1.564 local terms energy: -84.364923 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -220.646591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.646591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.741270 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.362 local terms energy: -69.351729 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -197.196352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.196352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.196352 (E_RNA) where: Base-Base interactions energy: -120.702 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.618 local terms energy: -75.876441 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -169.699228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.699228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.870528 (E_RNA) where: Base-Base interactions energy: -104.263 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.265 local terms energy: -65.343149 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -200.764356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.192029 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -61.165 Base-Backbone interact. energy: -0.014 local terms energy: -61.715522 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -170.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.074155 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.305 local terms energy: -57.154726 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -157.919358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.919358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.949211 (E_RNA) where: Base-Base interactions energy: -102.432 where: short stacking energy: -51.164 Base-Backbone interact. energy: -0.012 local terms energy: -55.505557 where: bonds (distance) C4'-P energy: -7.477 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -158.623227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.623227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.643588 (E_RNA) where: Base-Base interactions energy: -99.743 where: short stacking energy: -45.927 Base-Backbone interact. energy: 0.838 local terms energy: -59.737944 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -247.272438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.332866 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.349 local terms energy: -79.783855 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -236.938094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.938094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105024 (E_RNA) where: Base-Base interactions energy: -154.168 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.101 local terms energy: -82.836074 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -234.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.762883 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -68.873 Base-Backbone interact. energy: -0.220 local terms energy: -78.213118 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -22.174 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -215.923944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.923944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.340330 (E_RNA) where: Base-Base interactions energy: -142.304 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.016 local terms energy: -74.020946 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -232.493370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.493370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.990811 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -72.468 Base-Backbone interact. energy: -0.050 local terms energy: -74.712106 where: bonds (distance) C4'-P energy: -8.230 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -24.186 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -195.579703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.579703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.908664 (E_RNA) where: Base-Base interactions energy: -122.244 where: short stacking energy: -59.441 Base-Backbone interact. energy: -0.022 local terms energy: -73.642655 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -187.243863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.243863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.464453 (E_RNA) where: Base-Base interactions energy: -118.496 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.411 local terms energy: -68.557456 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -178.090759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.090759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.118248 (E_RNA) where: Base-Base interactions energy: -119.050 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.224 local terms energy: -58.844835 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -168.029384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.029384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.096837 (E_RNA) where: Base-Base interactions energy: -110.618 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.183 local terms energy: -57.296168 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -165.329370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.329370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.598117 (E_RNA) where: Base-Base interactions energy: -105.733 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.004 local terms energy: -59.860810 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -244.080333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.080333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.088333 (E_RNA) where: Base-Base interactions energy: -170.165 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.996 local terms energy: -72.927597 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -242.617579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.617579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.982802 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.700 local terms energy: -84.263386 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -211.248896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.248896 (E_RNA) where: Base-Base interactions energy: -140.796 where: short stacking energy: -62.938 Base-Backbone interact. energy: -0.037 local terms energy: -70.415114 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -219.988247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.329330 (E_RNA) where: Base-Base interactions energy: -146.833 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.446 local terms energy: -73.050315 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -216.192797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.192797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.902311 (E_RNA) where: Base-Base interactions energy: -144.427 where: short stacking energy: -56.813 Base-Backbone interact. energy: -0.036 local terms energy: -72.439101 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -203.848736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.848736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.855806 (E_RNA) where: Base-Base interactions energy: -129.233 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.417 local terms energy: -74.206181 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -193.347420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.425011 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -52.999 Base-Backbone interact. energy: 0.382 local terms energy: -65.475145 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -170.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.501267 (E_RNA) where: Base-Base interactions energy: -116.698 where: short stacking energy: -49.906 Base-Backbone interact. energy: 0.416 local terms energy: -54.219401 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -9.222 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -178.639430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.639430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.930681 (E_RNA) where: Base-Base interactions energy: -118.258 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.004 local terms energy: -60.668074 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -141.229757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.229757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.239736 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -37.265 Base-Backbone interact. energy: -0.001 local terms energy: -52.261483 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -0.527 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -245.684606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.684606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249177 (E_RNA) where: Base-Base interactions energy: -164.081 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.010 local terms energy: -82.158155 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.565 (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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -234.995504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.995504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.864206 (E_RNA) where: Base-Base interactions energy: -157.940 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.019 local terms energy: -77.904841 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -232.104844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.104844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.271576 (E_RNA) where: Base-Base interactions energy: -147.768 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.118 local terms energy: -84.385838 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -219.730447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.084084 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -57.964 Base-Backbone interact. energy: -1.140 local terms energy: -76.183918 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -226.435258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.435258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.680052 (E_RNA) where: Base-Base interactions energy: -146.484 where: short stacking energy: -69.223 Base-Backbone interact. energy: -0.247 local terms energy: -79.949106 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -200.336449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.336449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426342 (E_RNA) where: Base-Base interactions energy: -128.111 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.024 local terms energy: -72.290868 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -189.951727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.951727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.951727 (E_RNA) where: Base-Base interactions energy: -124.435 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.627 local terms energy: -64.889453 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -169.845910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.845910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.103902 (E_RNA) where: Base-Base interactions energy: -110.108 where: short stacking energy: -55.801 Base-Backbone interact. energy: 0.594 local terms energy: -60.589941 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -170.518131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.518131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.542778 (E_RNA) where: Base-Base interactions energy: -109.928 where: short stacking energy: -48.701 Base-Backbone interact. energy: -0.075 local terms energy: -60.539965 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -153.602762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.602762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.602762 (E_RNA) where: Base-Base interactions energy: -97.912 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.881 local terms energy: -54.810384 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -8.208 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -244.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513446 (E_RNA) where: Base-Base interactions energy: -164.866 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.276 local terms energy: -80.371388 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -231.285687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.285687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.511320 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -68.726 Base-Backbone interact. energy: -0.090 local terms energy: -78.299846 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -236.633467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.633467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.893417 (E_RNA) where: Base-Base interactions energy: -160.628 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.005 local terms energy: -76.260155 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -218.267327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.267327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.280562 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -74.101 Base-Backbone interact. energy: -0.844 local terms energy: -71.631723 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -230.191092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.191092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.536207 (E_RNA) where: Base-Base interactions energy: -153.449 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.407 local terms energy: -76.680376 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -199.934228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.934228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.979758 (E_RNA) where: Base-Base interactions energy: -135.373 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.073 local terms energy: -64.533868 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -182.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.675200 (E_RNA) where: Base-Base interactions energy: -121.066 where: short stacking energy: -56.780 Base-Backbone interact. energy: 0.445 local terms energy: -62.053878 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -182.235740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340294 (E_RNA) where: Base-Base interactions energy: -111.281 where: short stacking energy: -54.535 Base-Backbone interact. energy: 0.306 local terms energy: -71.365777 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -155.200525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.200525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.530891 (E_RNA) where: Base-Base interactions energy: -98.139 where: short stacking energy: -40.690 Base-Backbone interact. energy: -0.047 local terms energy: -57.345317 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -145.389760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.389760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503308 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.112 local terms energy: -54.441748 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -234.219224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.219224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.722501 (E_RNA) where: Base-Base interactions energy: -154.095 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.630 local terms energy: -79.997202 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -242.549930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.549930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.861734 (E_RNA) where: Base-Base interactions energy: -167.861 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.332 local terms energy: -74.668793 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -224.592148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.592148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.757255 (E_RNA) where: Base-Base interactions energy: -150.817 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.045 local terms energy: -73.894732 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -222.762980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.762980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.116972 (E_RNA) where: Base-Base interactions energy: -151.462 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.107 local terms energy: -71.547557 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -210.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.567597 (E_RNA) where: Base-Base interactions energy: -139.579 where: short stacking energy: -68.470 Base-Backbone interact. energy: 0.099 local terms energy: -71.087613 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -208.646062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.646062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.767124 (E_RNA) where: Base-Base interactions energy: -133.191 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.217 local terms energy: -75.358709 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -176.255255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.255255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.346591 (E_RNA) where: Base-Base interactions energy: -114.738 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.043 local terms energy: -61.566457 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -168.436214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.436214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.500816 (E_RNA) where: Base-Base interactions energy: -105.862 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.393 local terms energy: -62.246029 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -168.398237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.398237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.464429 (E_RNA) where: Base-Base interactions energy: -107.480 where: short stacking energy: -51.582 Base-Backbone interact. energy: -0.096 local terms energy: -60.888206 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -144.891464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.891464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.067930 (E_RNA) where: Base-Base interactions energy: -90.469 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.164 local terms energy: -54.434979 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -231.575232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.930784 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.124 local terms energy: -72.628276 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -233.772745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.772745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.220089 (E_RNA) where: Base-Base interactions energy: -165.201 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.672 local terms energy: -68.347242 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -234.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139455 (E_RNA) where: Base-Base interactions energy: -152.943 where: short stacking energy: -67.513 Base-Backbone interact. energy: -0.102 local terms energy: -82.093659 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -232.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957045 (E_RNA) where: Base-Base interactions energy: -156.674 where: short stacking energy: -64.969 Base-Backbone interact. energy: -0.646 local terms energy: -75.637999 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -220.931355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.931355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.310919 (E_RNA) where: Base-Base interactions energy: -140.481 where: short stacking energy: -56.821 Base-Backbone interact. energy: -1.756 local terms energy: -79.074412 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -206.819728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.819728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.862321 (E_RNA) where: Base-Base interactions energy: -128.528 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.952 local terms energy: -77.382841 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -173.931342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.931342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.981797 (E_RNA) where: Base-Base interactions energy: -106.565 where: short stacking energy: -50.842 Base-Backbone interact. energy: -0.089 local terms energy: -67.327661 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -186.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.424858 (E_RNA) where: Base-Base interactions energy: -128.286 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.021 local terms energy: -59.117905 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.574 (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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -172.969618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.969618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.069927 (E_RNA) where: Base-Base interactions energy: -113.431 where: short stacking energy: -52.115 Base-Backbone interact. energy: -1.680 local terms energy: -57.959036 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -169.850573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.850573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.008133 (E_RNA) where: Base-Base interactions energy: -100.857 where: short stacking energy: -46.970 Base-Backbone interact. energy: -0.178 local terms energy: -68.972715 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -236.830492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.830492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.854662 (E_RNA) where: Base-Base interactions energy: -165.326 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.049 local terms energy: -71.479624 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -238.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.055124 (E_RNA) where: Base-Base interactions energy: -159.432 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.001 local terms energy: -79.622715 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -226.949315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229233 (E_RNA) where: Base-Base interactions energy: -150.636 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.548 local terms energy: -76.045053 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -234.432484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.013072 (E_RNA) where: Base-Base interactions energy: -153.174 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.103 local terms energy: -81.736546 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -217.351295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.795590 (E_RNA) where: Base-Base interactions energy: -145.579 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.062 local terms energy: -72.155046 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -194.096078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.096078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.096078 (E_RNA) where: Base-Base interactions energy: -132.269 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.051 local terms energy: -61.775728 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -187.955380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.973557 (E_RNA) where: Base-Base interactions energy: -125.270 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.126 local terms energy: -62.576874 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -187.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.453871 (E_RNA) where: Base-Base interactions energy: -119.457 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.127 local terms energy: -67.870155 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -182.839326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.839326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.992203 (E_RNA) where: Base-Base interactions energy: -111.766 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.029 local terms energy: -71.197555 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -163.819786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.819786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.898300 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.479 local terms energy: -63.012418 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -238.425472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.425472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.833880 (E_RNA) where: Base-Base interactions energy: -164.753 where: short stacking energy: -62.104 Base-Backbone interact. energy: -0.341 local terms energy: -73.739233 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -224.518880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.518880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.621090 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.506 local terms energy: -74.997507 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -238.765009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.765009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.865879 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.412 local terms energy: -77.247388 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -218.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.553544 (E_RNA) where: Base-Base interactions energy: -146.872 where: short stacking energy: -62.582 Base-Backbone interact. energy: -1.137 local terms energy: -70.544497 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -223.011336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.011336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.104187 (E_RNA) where: Base-Base interactions energy: -141.282 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.772 local terms energy: -81.050300 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -185.660522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.660522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.664442 (E_RNA) where: Base-Base interactions energy: -111.957 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.050 local terms energy: -73.657186 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -202.295376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.295376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295376 (E_RNA) where: Base-Base interactions energy: -123.356 where: short stacking energy: -60.034 Base-Backbone interact. energy: 0.181 local terms energy: -79.119866 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -193.946124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.946124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.154032 (E_RNA) where: Base-Base interactions energy: -132.456 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.001 local terms energy: -61.696984 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -153.678583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.678583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.790175 (E_RNA) where: Base-Base interactions energy: -106.633 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.369 local terms energy: -46.787632 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -168.135155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.135155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.345127 (E_RNA) where: Base-Base interactions energy: -100.687 where: short stacking energy: -46.501 Base-Backbone interact. energy: -0.279 local terms energy: -67.378901 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -254.056163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.533402 (E_RNA) where: Base-Base interactions energy: -176.038 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.272 local terms energy: -78.224201 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -235.774898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.774898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.407392 (E_RNA) where: Base-Base interactions energy: -156.478 where: short stacking energy: -68.210 Base-Backbone interact. energy: -0.222 local terms energy: -79.707736 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -204.727971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.727971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.727971 (E_RNA) where: Base-Base interactions energy: -128.635 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.048 local terms energy: -76.044432 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -240.114403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.114403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.185545 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.472 local terms energy: -83.927984 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -210.464498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.464498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.010179 (E_RNA) where: Base-Base interactions energy: -137.553 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.098 local terms energy: -73.359029 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.546 (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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -199.269742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.269742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.710778 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -59.806 Base-Backbone interact. energy: 0.199 local terms energy: -72.528361 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -17.020 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -182.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.965823 (E_RNA) where: Base-Base interactions energy: -117.411 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.170 local terms energy: -65.384917 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -202.313389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.597506 (E_RNA) where: Base-Base interactions energy: -130.355 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.031 local terms energy: -72.211742 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -156.755444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.755444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.785944 (E_RNA) where: Base-Base interactions energy: -101.574 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.295 local terms energy: -54.917411 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -155.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.126438 (E_RNA) where: Base-Base interactions energy: -95.650 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.691 local terms energy: -58.785199 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -237.332872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.410598 (E_RNA) where: Base-Base interactions energy: -161.872 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.001 local terms energy: -75.537381 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -232.080900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.080900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.132815 (E_RNA) where: Base-Base interactions energy: -150.971 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.009 local terms energy: -81.153127 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -231.876060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.876060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.947533 (E_RNA) where: Base-Base interactions energy: -151.859 where: short stacking energy: -69.442 Base-Backbone interact. energy: -0.934 local terms energy: -79.154503 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -213.198358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.198358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.739489 (E_RNA) where: Base-Base interactions energy: -145.079 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.108 local terms energy: -68.552421 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -216.201801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.201801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.353137 (E_RNA) where: Base-Base interactions energy: -148.605 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.022 local terms energy: -67.726086 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -209.020909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.020909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366584 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.064 local terms energy: -76.568049 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -198.902387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.902387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.102128 (E_RNA) where: Base-Base interactions energy: -125.472 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.007 local terms energy: -73.623415 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -183.753280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.753280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.075522 (E_RNA) where: Base-Base interactions energy: -115.745 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.242 local terms energy: -68.089040 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -163.746083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.746083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756761 (E_RNA) where: Base-Base interactions energy: -99.334 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.344 local terms energy: -64.078599 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -167.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.248083 (E_RNA) where: Base-Base interactions energy: -102.381 where: short stacking energy: -53.097 Base-Backbone interact. energy: -0.019 local terms energy: -64.847263 where: bonds (distance) C4'-P energy: -8.939 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -243.547299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.547299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.973326 (E_RNA) where: Base-Base interactions energy: -162.502 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.261 local terms energy: -81.210002 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -243.734496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.734496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.734496 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.062 local terms energy: -81.435327 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -237.747833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.747833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877718 (E_RNA) where: Base-Base interactions energy: -155.034 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.004 local terms energy: -82.839494 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -226.011545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.177458 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.515 local terms energy: -72.881539 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -197.021514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.021514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.111535 (E_RNA) where: Base-Base interactions energy: -134.409 where: short stacking energy: -65.271 Base-Backbone interact. energy: -0.872 local terms energy: -61.830573 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -5.753 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -190.605600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.718427 (E_RNA) where: Base-Base interactions energy: -126.383 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.167 local terms energy: -64.168422 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -160.827038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.827038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.910000 (E_RNA) where: Base-Base interactions energy: -105.141 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.472 local terms energy: -55.297642 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -170.981137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.981137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.226426 (E_RNA) where: Base-Base interactions energy: -103.932 where: short stacking energy: -49.520 Base-Backbone interact. energy: -0.060 local terms energy: -67.235133 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -167.607175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.607175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.031257 (E_RNA) where: Base-Base interactions energy: -103.810 where: short stacking energy: -50.257 Base-Backbone interact. energy: -0.176 local terms energy: -64.045741 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.424 (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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -149.368240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.368240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.398530 (E_RNA) where: Base-Base interactions energy: -95.823 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.393 local terms energy: -53.182612 where: bonds (distance) C4'-P energy: -8.027 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -247.259660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.259660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.592234 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.434 local terms energy: -80.155367 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -232.241871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.241871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.288995 (E_RNA) where: Base-Base interactions energy: -155.148 where: short stacking energy: -62.396 Base-Backbone interact. energy: -0.007 local terms energy: -77.134153 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -228.100226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.100226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.162982 (E_RNA) where: Base-Base interactions energy: -149.540 where: short stacking energy: -71.415 Base-Backbone interact. energy: -0.690 local terms energy: -77.932520 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -210.578538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.742368 (E_RNA) where: Base-Base interactions energy: -138.532 where: short stacking energy: -63.030 Base-Backbone interact. energy: -1.114 local terms energy: -71.096115 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -164.087968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.087968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.323741 (E_RNA) where: Base-Base interactions energy: -104.484 where: short stacking energy: -49.567 Base-Backbone interact. energy: 2.144 local terms energy: -61.983363 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -205.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.478032 (E_RNA) where: Base-Base interactions energy: -141.268 where: short stacking energy: -68.101 Base-Backbone interact. energy: 1.512 local terms energy: -65.721068 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -175.936017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.936017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.937784 (E_RNA) where: Base-Base interactions energy: -113.299 where: short stacking energy: -41.306 Base-Backbone interact. energy: -1.491 local terms energy: -61.147204 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -166.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.189665 (E_RNA) where: Base-Base interactions energy: -109.965 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.226 local terms energy: -55.998096 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -166.850142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.878102 (E_RNA) where: Base-Base interactions energy: -94.161 where: short stacking energy: -46.021 Base-Backbone interact. energy: -0.444 local terms energy: -72.273068 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -156.102828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.102828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.102828 (E_RNA) where: Base-Base interactions energy: -97.467 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.202 local terms energy: -58.433628 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -247.744285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.160350 (E_RNA) where: Base-Base interactions energy: -171.681 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.093 local terms energy: -76.386678 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -235.015187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.015187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.255397 (E_RNA) where: Base-Base interactions energy: -162.073 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.041 local terms energy: -73.141261 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -215.946954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.946954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.119672 (E_RNA) where: Base-Base interactions energy: -135.281 where: short stacking energy: -62.476 Base-Backbone interact. energy: -0.371 local terms energy: -80.467611 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -214.743657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.912666 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.472 local terms energy: -69.744056 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -175.290808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.477755 (E_RNA) where: Base-Base interactions energy: -111.819 where: short stacking energy: -54.004 Base-Backbone interact. energy: 1.062 local terms energy: -64.721261 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -162.533835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.533835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.559504 (E_RNA) where: Base-Base interactions energy: -100.672 where: short stacking energy: -50.010 Base-Backbone interact. energy: -1.403 local terms energy: -60.484850 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -204.237728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.237728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.651521 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.118 local terms energy: -72.489035 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -161.725594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.725594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.799424 (E_RNA) where: Base-Base interactions energy: -100.855 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.762 local terms energy: -60.183182 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -164.401504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.401504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.461846 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -46.441 Base-Backbone interact. energy: -0.122 local terms energy: -61.457338 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -157.013151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.013151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.108737 (E_RNA) where: Base-Base interactions energy: -100.982 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.391 local terms energy: -55.735210 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -4.806 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -243.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.146828 (E_RNA) where: Base-Base interactions energy: -168.992 where: short stacking energy: -73.816 Base-Backbone interact. energy: -0.001 local terms energy: -75.152915 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -239.600825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.600825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.027261 (E_RNA) where: Base-Base interactions energy: -165.848 where: short stacking energy: -65.985 Base-Backbone interact. energy: -1.507 local terms energy: -72.672265 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -228.143071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.143071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203598 (E_RNA) where: Base-Base interactions energy: -155.081 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.738 local terms energy: -72.384000 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -236.394125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.394125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.699752 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.336 local terms energy: -79.007103 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -173.665745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.665745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.699888 (E_RNA) where: Base-Base interactions energy: -103.311 where: short stacking energy: -48.662 Base-Backbone interact. energy: -0.598 local terms energy: -69.791589 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -170.058758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.058758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.130648 (E_RNA) where: Base-Base interactions energy: -113.859 where: short stacking energy: -63.892 Base-Backbone interact. energy: 1.100 local terms energy: -57.371508 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -170.259767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.259767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.259767 (E_RNA) where: Base-Base interactions energy: -109.771 where: short stacking energy: -53.276 Base-Backbone interact. energy: -1.392 local terms energy: -59.096761 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -188.142682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.142682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311350 (E_RNA) where: Base-Base interactions energy: -125.020 where: short stacking energy: -60.175 Base-Backbone interact. energy: -1.145 local terms energy: -62.145938 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -181.894487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.894487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.894587 (E_RNA) where: Base-Base interactions energy: -107.471 where: short stacking energy: -50.079 Base-Backbone interact. energy: 0.025 local terms energy: -74.448220 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -145.010506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.010506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022434 (E_RNA) where: Base-Base interactions energy: -91.150 where: short stacking energy: -39.697 Base-Backbone interact. energy: -0.236 local terms energy: -53.636817 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -243.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.980501 (E_RNA) where: Base-Base interactions energy: -165.043 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.291 local terms energy: -78.647278 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -240.250207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.250207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.462497 (E_RNA) where: Base-Base interactions energy: -164.828 where: short stacking energy: -68.765 Base-Backbone interact. energy: -0.053 local terms energy: -75.580918 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -234.055451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055451 (E_RNA) where: Base-Base interactions energy: -153.274 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.879 local terms energy: -79.902770 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -222.630783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.643525 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.022 local terms energy: -69.661246 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -167.756370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.756370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.299235 (E_RNA) where: Base-Base interactions energy: -108.118 where: short stacking energy: -50.171 Base-Backbone interact. energy: 0.363 local terms energy: -60.544017 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -8.970 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -198.960411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.960411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.083727 (E_RNA) where: Base-Base interactions energy: -135.121 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.222 local terms energy: -63.740871 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -188.021794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.021794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.073296 (E_RNA) where: Base-Base interactions energy: -118.032 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.115 local terms energy: -69.926797 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -159.724317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.724317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.724317 (E_RNA) where: Base-Base interactions energy: -97.064 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.658 local terms energy: -62.002510 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -158.379530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.379530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.865582 (E_RNA) where: Base-Base interactions energy: -94.530 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.324 local terms energy: -64.012154 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -168.831808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.831808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.940281 (E_RNA) where: Base-Base interactions energy: -108.667 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.009 local terms energy: -60.264324 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -236.545041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.545041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.872612 (E_RNA) where: Base-Base interactions energy: -160.676 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.075 local terms energy: -76.121313 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -238.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.677007 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -64.782 Base-Backbone interact. energy: 0.531 local terms energy: -76.872275 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -237.848313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.848313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.960369 (E_RNA) where: Base-Base interactions energy: -159.162 where: short stacking energy: -75.696 Base-Backbone interact. energy: 0.547 local terms energy: -79.345501 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -210.397526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.397526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.022820 (E_RNA) where: Base-Base interactions energy: -132.921 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.017 local terms energy: -78.084570 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -198.141212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.141212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.145991 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -61.936 Base-Backbone interact. energy: -0.002 local terms energy: -71.289129 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -167.730009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.730009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.809516 (E_RNA) where: Base-Base interactions energy: -102.943 where: short stacking energy: -49.417 Base-Backbone interact. energy: 1.149 local terms energy: -66.015023 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -220.142161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.142161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204756 (E_RNA) where: Base-Base interactions energy: -151.085 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.101 local terms energy: -69.019509 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -161.224939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.224939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.525793 (E_RNA) where: Base-Base interactions energy: -98.986 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.326 local terms energy: -62.213889 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -157.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.625526 (E_RNA) where: Base-Base interactions energy: -93.696 where: short stacking energy: -46.981 Base-Backbone interact. energy: -1.451 local terms energy: -62.479032 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -140.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.503374 (E_RNA) where: Base-Base interactions energy: -93.817 where: short stacking energy: -33.419 Base-Backbone interact. energy: -0.811 local terms energy: -45.875463 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -232.925882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.925882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.265747 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.002 local terms energy: -70.784009 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -237.015973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.530782 (E_RNA) where: Base-Base interactions energy: -160.747 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.067 local terms energy: -76.717248 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.515 (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: 35 Temperature: 1.000000 Total energy: -226.794989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.794989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.886389 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.032 local terms energy: -76.112639 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -199.451316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.451316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.684684 (E_RNA) where: Base-Base interactions energy: -131.133 where: short stacking energy: -56.573 Base-Backbone interact. energy: 1.029 local terms energy: -69.581238 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -199.864250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.864250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.864250 (E_RNA) where: Base-Base interactions energy: -128.050 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.191 local terms energy: -71.623358 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -226.175041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.175041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.369557 (E_RNA) where: Base-Base interactions energy: -154.703 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.051 local terms energy: -71.616407 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -187.367444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.367444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.483583 (E_RNA) where: Base-Base interactions energy: -120.501 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.068 local terms energy: -66.914735 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -184.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.374631 (E_RNA) where: Base-Base interactions energy: -115.211 where: short stacking energy: -55.741 Base-Backbone interact. energy: -0.329 local terms energy: -68.835383 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -172.711847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.711847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.995297 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.268 local terms energy: -59.772467 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -150.254038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.302690 (E_RNA) where: Base-Base interactions energy: -92.930 where: short stacking energy: -42.413 Base-Backbone interact. energy: 0.433 local terms energy: -57.806504 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -244.918324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.918324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.181190 (E_RNA) where: Base-Base interactions energy: -166.719 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.067 local terms energy: -78.395670 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -238.176714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.176714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.176714 (E_RNA) where: Base-Base interactions energy: -151.293 where: short stacking energy: -67.515 Base-Backbone interact. energy: 0.187 local terms energy: -87.070494 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -215.799407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.799407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.092409 (E_RNA) where: Base-Base interactions energy: -140.675 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.977 local terms energy: -74.440642 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -198.823944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.823944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.823944 (E_RNA) where: Base-Base interactions energy: -126.240 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.256 local terms energy: -72.327788 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -226.319390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.409128 (E_RNA) where: Base-Base interactions energy: -149.559 where: short stacking energy: -70.231 Base-Backbone interact. energy: -0.264 local terms energy: -76.585908 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -184.674990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.674990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.690531 (E_RNA) where: Base-Base interactions energy: -114.272 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.166 local terms energy: -70.253237 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -202.655601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.675563 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -56.433 Base-Backbone interact. energy: -0.194 local terms energy: -63.213346 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -2.655 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -188.639432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.639432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.926095 (E_RNA) where: Base-Base interactions energy: -120.828 where: short stacking energy: -53.279 Base-Backbone interact. energy: -0.030 local terms energy: -68.067571 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -145.461385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.461385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.809371 (E_RNA) where: Base-Base interactions energy: -88.997 where: short stacking energy: -39.129 Base-Backbone interact. energy: -0.646 local terms energy: -56.166686 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -163.802434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.802434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.940258 (E_RNA) where: Base-Base interactions energy: -116.276 where: short stacking energy: -53.819 Base-Backbone interact. energy: -0.268 local terms energy: -47.395723 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -4.402 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -239.532579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.532579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.825028 (E_RNA) where: Base-Base interactions energy: -158.242 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.043 local terms energy: -81.540056 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -249.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.336201 (E_RNA) where: Base-Base interactions energy: -167.705 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.791 local terms energy: -81.840271 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -227.973598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.973598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356731 (E_RNA) where: Base-Base interactions energy: -154.222 where: short stacking energy: -67.479 Base-Backbone interact. energy: -1.081 local terms energy: -73.053952 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -232.066518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.066518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.304546 (E_RNA) where: Base-Base interactions energy: -151.057 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.711 local terms energy: -80.536467 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -210.878780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.878780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.046848 (E_RNA) where: Base-Base interactions energy: -135.888 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.082 local terms energy: -75.077058 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -205.577151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.577151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.988143 (E_RNA) where: Base-Base interactions energy: -140.593 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.116 local terms energy: -65.279273 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -171.214960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.214960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.229295 (E_RNA) where: Base-Base interactions energy: -112.427 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.148 local terms energy: -58.654049 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -162.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.831120 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.341 local terms energy: -58.376983 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -176.634987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.634987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.737821 (E_RNA) where: Base-Base interactions energy: -124.386 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.206 local terms energy: -52.145693 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -166.083796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.083796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.148896 (E_RNA) where: Base-Base interactions energy: -100.798 where: short stacking energy: -42.089 Base-Backbone interact. energy: -0.008 local terms energy: -65.343120 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -237.791886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.791886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117559 (E_RNA) where: Base-Base interactions energy: -156.714 where: short stacking energy: -67.174 Base-Backbone interact. energy: -0.017 local terms energy: -81.386952 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -246.918084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.918084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.088330 (E_RNA) where: Base-Base interactions energy: -164.048 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.047 local terms energy: -82.993668 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -237.797770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.797770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496151 (E_RNA) where: Base-Base interactions energy: -159.552 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.336 local terms energy: -78.608227 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -233.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.124715 (E_RNA) where: Base-Base interactions energy: -155.471 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.305 local terms energy: -78.348679 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -213.883028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.883028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.280303 (E_RNA) where: Base-Base interactions energy: -146.595 where: short stacking energy: -67.983 Base-Backbone interact. energy: -0.040 local terms energy: -67.645699 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -196.632047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.632047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.955263 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -53.196 Base-Backbone interact. energy: -0.006 local terms energy: -70.053718 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -181.110465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.110465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.365360 (E_RNA) where: Base-Base interactions energy: -111.599 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.988 local terms energy: -68.777852 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -177.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.464978 (E_RNA) where: Base-Base interactions energy: -116.270 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.205 local terms energy: -60.989591 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -167.038748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.038748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.056783 (E_RNA) where: Base-Base interactions energy: -101.614 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.002 local terms energy: -65.440177 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -154.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.308155 (E_RNA) where: Base-Base interactions energy: -87.885 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.077 local terms energy: -66.346532 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -239.500241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.500241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.087184 (E_RNA) where: Base-Base interactions energy: -156.675 where: short stacking energy: -73.314 Base-Backbone interact. energy: -0.190 local terms energy: -83.223083 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -240.919697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.919697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.097344 (E_RNA) where: Base-Base interactions energy: -161.413 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.622 local terms energy: -79.062585 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -233.580162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.669546 (E_RNA) where: Base-Base interactions energy: -152.878 where: short stacking energy: -66.874 Base-Backbone interact. energy: 3.269 local terms energy: -84.060464 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -221.904311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.904311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.037209 (E_RNA) where: Base-Base interactions energy: -145.677 where: short stacking energy: -61.450 Base-Backbone interact. energy: 0.268 local terms energy: -76.628379 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -219.867863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.867863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.155696 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.071 local terms energy: -71.268729 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -213.471240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.471240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.959600 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -76.359 Base-Backbone interact. energy: -0.015 local terms energy: -61.314433 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -167.831318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.893488 (E_RNA) where: Base-Base interactions energy: -107.495 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.084 local terms energy: -60.314329 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -197.754199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.780218 (E_RNA) where: Base-Base interactions energy: -130.306 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.009 local terms energy: -67.464442 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -174.937875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.937875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.066013 (E_RNA) where: Base-Base interactions energy: -114.093 where: short stacking energy: -54.740 Base-Backbone interact. energy: -0.733 local terms energy: -60.239542 where: bonds (distance) C4'-P energy: -7.979 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -165.075941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.075941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.305017 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.267 local terms energy: -59.589972 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -243.772491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.772491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.014889 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.333 local terms energy: -76.201127 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -238.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.446201 (E_RNA) where: Base-Base interactions energy: -155.685 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.968 local terms energy: -81.793765 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -225.003669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.739152 (E_RNA) where: Base-Base interactions energy: -148.199 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.040 local terms energy: -77.500664 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -214.940365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.940365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.052504 (E_RNA) where: Base-Base interactions energy: -140.245 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.237 local terms energy: -74.569954 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -212.289721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.379567 (E_RNA) where: Base-Base interactions energy: -133.654 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.015 local terms energy: -78.710188 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -201.275288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.275288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.317324 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.025 local terms energy: -73.946106 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -188.576116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.576116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.614170 (E_RNA) where: Base-Base interactions energy: -113.682 where: short stacking energy: -62.380 Base-Backbone interact. energy: 0.230 local terms energy: -75.162601 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -173.116636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.116636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.346465 (E_RNA) where: Base-Base interactions energy: -102.198 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.014 local terms energy: -71.134474 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -159.719497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.719497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.726422 (E_RNA) where: Base-Base interactions energy: -100.492 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.926 local terms energy: -58.307772 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -147.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.872366 (E_RNA) where: Base-Base interactions energy: -90.101 where: short stacking energy: -41.700 Base-Backbone interact. energy: -0.018 local terms energy: -57.752594 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -248.303374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.303374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.590002 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.456 local terms energy: -91.051981 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -241.460202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.460202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.952146 (E_RNA) where: Base-Base interactions energy: -157.162 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.015 local terms energy: -84.775445 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -222.104438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.318931 (E_RNA) where: Base-Base interactions energy: -148.375 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.194 local terms energy: -73.749701 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -215.453592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.545775 (E_RNA) where: Base-Base interactions energy: -134.883 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.045 local terms energy: -80.617489 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -192.712850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.712850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.810248 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.039 local terms energy: -66.856267 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -194.545707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.545707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.545707 (E_RNA) where: Base-Base interactions energy: -120.093 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.030 local terms energy: -74.422602 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -182.421648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.421648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.440452 (E_RNA) where: Base-Base interactions energy: -116.972 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.212 local terms energy: -65.256895 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -190.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.370828 (E_RNA) where: Base-Base interactions energy: -130.684 where: short stacking energy: -63.713 Base-Backbone interact. energy: -0.479 local terms energy: -59.208579 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -178.853776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.853776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.853776 (E_RNA) where: Base-Base interactions energy: -125.022 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.967 local terms energy: -52.864927 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -149.097500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.097500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.150482 (E_RNA) where: Base-Base interactions energy: -85.451 where: short stacking energy: -34.585 Base-Backbone interact. energy: -1.606 local terms energy: -62.093936 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -238.171487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.171487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.598289 (E_RNA) where: Base-Base interactions energy: -154.967 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.048 local terms energy: -83.583984 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -238.989019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.989019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.367919 (E_RNA) where: Base-Base interactions energy: -157.559 where: short stacking energy: -73.162 Base-Backbone interact. energy: -2.404 local terms energy: -79.405039 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -223.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.753258 (E_RNA) where: Base-Base interactions energy: -148.172 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.034 local terms energy: -75.547506 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -221.353548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.353548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.370546 (E_RNA) where: Base-Base interactions energy: -143.781 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.111 local terms energy: -77.478067 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -212.025871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.025871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.263657 (E_RNA) where: Base-Base interactions energy: -137.984 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.223 local terms energy: -74.056437 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -217.775299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.775299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.018470 (E_RNA) where: Base-Base interactions energy: -148.954 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.098 local terms energy: -68.966590 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -197.256968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.256968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.309749 (E_RNA) where: Base-Base interactions energy: -130.609 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.213 local terms energy: -66.487816 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -155.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.189840 (E_RNA) where: Base-Base interactions energy: -95.819 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.109 local terms energy: -59.262250 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -161.127398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.127398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.161865 (E_RNA) where: Base-Base interactions energy: -102.210 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.883 local terms energy: -58.068541 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -150.238643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.238643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.473649 (E_RNA) where: Base-Base interactions energy: -88.365 where: short stacking energy: -44.061 Base-Backbone interact. energy: 0.723 local terms energy: -62.831048 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -256.446027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.446027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.449404 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -65.621 Base-Backbone interact. energy: 0.699 local terms energy: -83.729437 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -242.545417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.545417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.651620 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.004 local terms energy: -79.125767 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -249.757610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.268989 (E_RNA) where: Base-Base interactions energy: -166.318 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.263 local terms energy: -83.687624 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -215.858406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.858406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.858406 (E_RNA) where: Base-Base interactions energy: -147.611 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.024 local terms energy: -68.223561 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -203.990630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.990630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.990630 (E_RNA) where: Base-Base interactions energy: -135.473 where: short stacking energy: -60.513 Base-Backbone interact. energy: -0.049 local terms energy: -68.468151 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -200.912965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.912965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.089299 (E_RNA) where: Base-Base interactions energy: -135.903 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.038 local terms energy: -65.147775 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -216.276043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.276043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.359854 (E_RNA) where: Base-Base interactions energy: -142.958 where: short stacking energy: -64.714 Base-Backbone interact. energy: -1.078 local terms energy: -72.324350 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -173.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.949723 (E_RNA) where: Base-Base interactions energy: -109.263 where: short stacking energy: -55.652 Base-Backbone interact. energy: -1.053 local terms energy: -63.633296 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -155.979412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.979412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.979412 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.603 local terms energy: -55.254460 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -174.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.751752 (E_RNA) where: Base-Base interactions energy: -114.777 where: short stacking energy: -49.044 Base-Backbone interact. energy: -0.065 local terms energy: -59.909521 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -237.771657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.771657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.111786 (E_RNA) where: Base-Base interactions energy: -156.494 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.082 local terms energy: -81.535973 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -238.825553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.825553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.241783 (E_RNA) where: Base-Base interactions energy: -156.828 where: short stacking energy: -71.189 Base-Backbone interact. energy: -0.002 local terms energy: -82.411451 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -217.859909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.900677 (E_RNA) where: Base-Base interactions energy: -146.207 where: short stacking energy: -73.994 Base-Backbone interact. energy: -1.689 local terms energy: -70.004000 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -230.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.262369 (E_RNA) where: Base-Base interactions energy: -155.101 where: short stacking energy: -70.619 Base-Backbone interact. energy: -0.016 local terms energy: -76.145806 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -19.888 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -207.273375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.900751 (E_RNA) where: Base-Base interactions energy: -135.940 where: short stacking energy: -53.585 Base-Backbone interact. energy: -0.001 local terms energy: -71.959009 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -176.742133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.742133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828108 (E_RNA) where: Base-Base interactions energy: -111.234 where: short stacking energy: -50.190 Base-Backbone interact. energy: -1.144 local terms energy: -64.449586 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -219.700246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.700246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066111 (E_RNA) where: Base-Base interactions energy: -149.006 where: short stacking energy: -58.454 Base-Backbone interact. energy: -1.335 local terms energy: -69.725625 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -169.069473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.069473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.083139 (E_RNA) where: Base-Base interactions energy: -108.446 where: short stacking energy: -50.567 Base-Backbone interact. energy: -0.049 local terms energy: -60.587840 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -156.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.287394 (E_RNA) where: Base-Base interactions energy: -93.335 where: short stacking energy: -51.538 Base-Backbone interact. energy: -0.007 local terms energy: -62.945431 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -165.439168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.439168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.491781 (E_RNA) where: Base-Base interactions energy: -104.583 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.123 local terms energy: -60.785362 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -239.942639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.942639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.086686 (E_RNA) where: Base-Base interactions energy: -162.250 where: short stacking energy: -64.314 Base-Backbone interact. energy: -2.039 local terms energy: -75.798159 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -233.378506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.378506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.807791 (E_RNA) where: Base-Base interactions energy: -164.585 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.417 local terms energy: -68.806130 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -227.310901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.310901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.394665 (E_RNA) where: Base-Base interactions energy: -143.630 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.568 local terms energy: -83.196435 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -210.790485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.819053 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.519 local terms energy: -57.811796 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -230.220159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.220159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.478132 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.452 local terms energy: -79.544799 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -218.980323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.173505 (E_RNA) where: Base-Base interactions energy: -155.343 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.017 local terms energy: -63.813514 where: bonds (distance) C4'-P energy: -1.490 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -168.372214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.372214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.587775 (E_RNA) where: Base-Base interactions energy: -111.664 where: short stacking energy: -42.252 Base-Backbone interact. energy: -0.196 local terms energy: -56.727458 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -165.197737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.474699 (E_RNA) where: Base-Base interactions energy: -103.137 where: short stacking energy: -54.045 Base-Backbone interact. energy: -0.105 local terms energy: -62.232412 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -156.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.335437 (E_RNA) where: Base-Base interactions energy: -96.972 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.354 local terms energy: -59.009113 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -160.173425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.173425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.209077 (E_RNA) where: Base-Base interactions energy: -103.826 where: short stacking energy: -51.357 Base-Backbone interact. energy: -0.096 local terms energy: -56.286934 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -243.059420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.059420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550545 (E_RNA) where: Base-Base interactions energy: -160.759 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.330 local terms energy: -82.461504 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -242.083656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.083656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.280128 (E_RNA) where: Base-Base interactions energy: -165.032 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.283 local terms energy: -76.965632 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -223.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.191562 (E_RNA) where: Base-Base interactions energy: -141.536 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.635 local terms energy: -82.020558 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -228.768191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.768191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.812768 (E_RNA) where: Base-Base interactions energy: -152.169 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.432 local terms energy: -76.212237 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -201.641377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.641377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.961734 (E_RNA) where: Base-Base interactions energy: -123.477 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.906 local terms energy: -77.578569 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -227.369213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.369213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690953 (E_RNA) where: Base-Base interactions energy: -155.727 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.134 local terms energy: -71.830164 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -169.477384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.477384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.597516 (E_RNA) where: Base-Base interactions energy: -101.185 where: short stacking energy: -47.627 Base-Backbone interact. energy: -2.150 local terms energy: -66.262289 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -185.166171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.166171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.242287 (E_RNA) where: Base-Base interactions energy: -125.322 where: short stacking energy: -53.326 Base-Backbone interact. energy: 0.162 local terms energy: -60.082464 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -171.736821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.736821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.372836 (E_RNA) where: Base-Base interactions energy: -110.799 where: short stacking energy: -55.957 Base-Backbone interact. energy: -0.540 local terms energy: -61.033627 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -138.497173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.497173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.785551 (E_RNA) where: Base-Base interactions energy: -83.278 where: short stacking energy: -42.996 Base-Backbone interact. energy: -0.288 local terms energy: -55.219308 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -2.900 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -246.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.159524 (E_RNA) where: Base-Base interactions energy: -167.454 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.042 local terms energy: -79.663404 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -235.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015826 (E_RNA) where: Base-Base interactions energy: -155.448 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.705 local terms energy: -79.862304 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -218.673111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.673111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.673111 (E_RNA) where: Base-Base interactions energy: -139.200 where: short stacking energy: -65.855 Base-Backbone interact. energy: -2.415 local terms energy: -77.058204 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -232.578684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.578684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.956587 (E_RNA) where: Base-Base interactions energy: -154.370 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.003 local terms energy: -78.583584 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -20.626 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -208.078929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.078929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.749563 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.059 local terms energy: -68.711170 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -192.437615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.437615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.491582 (E_RNA) where: Base-Base interactions energy: -124.220 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.198 local terms energy: -68.073939 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -218.394413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.394413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.394413 (E_RNA) where: Base-Base interactions energy: -149.693 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.422 local terms energy: -68.278543 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -187.652093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.652093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.652093 (E_RNA) where: Base-Base interactions energy: -121.576 where: short stacking energy: -60.270 Base-Backbone interact. energy: -0.139 local terms energy: -65.937744 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -178.443759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.443759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.986075 (E_RNA) where: Base-Base interactions energy: -111.658 where: short stacking energy: -48.094 Base-Backbone interact. energy: -1.111 local terms energy: -66.217109 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -151.004223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.004223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.149193 (E_RNA) where: Base-Base interactions energy: -85.420 where: short stacking energy: -48.588 Base-Backbone interact. energy: 0.028 local terms energy: -65.757947 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -229.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.886998 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -75.272 Base-Backbone interact. energy: -0.371 local terms energy: -79.054288 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -246.813191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.813191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.836759 (E_RNA) where: Base-Base interactions energy: -159.308 where: short stacking energy: -73.261 Base-Backbone interact. energy: -1.329 local terms energy: -86.199280 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -231.269702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.269702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.575030 (E_RNA) where: Base-Base interactions energy: -151.352 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.535 local terms energy: -79.687937 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -228.300315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.300315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.691457 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.570 local terms energy: -75.817299 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -200.944544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.944544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.989778 (E_RNA) where: Base-Base interactions energy: -132.086 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.003 local terms energy: -68.900675 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -215.988568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.988568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104883 (E_RNA) where: Base-Base interactions energy: -139.201 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.095 local terms energy: -76.808635 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -207.304463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.304463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.988533 (E_RNA) where: Base-Base interactions energy: -138.561 where: short stacking energy: -59.557 Base-Backbone interact. energy: -0.279 local terms energy: -69.147780 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -179.624332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.624332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.754074 (E_RNA) where: Base-Base interactions energy: -111.660 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.000 local terms energy: -68.093345 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -155.857401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.857401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.877502 (E_RNA) where: Base-Base interactions energy: -93.189 where: short stacking energy: -40.643 Base-Backbone interact. energy: -1.556 local terms energy: -61.132101 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -174.123985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.123985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.139028 (E_RNA) where: Base-Base interactions energy: -115.231 where: short stacking energy: -61.629 Base-Backbone interact. energy: -0.035 local terms energy: -58.872809 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -230.940767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.940767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.953610 (E_RNA) where: Base-Base interactions energy: -149.775 where: short stacking energy: -69.882 Base-Backbone interact. energy: -0.005 local terms energy: -81.173549 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -238.979589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.979589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.061075 (E_RNA) where: Base-Base interactions energy: -159.260 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.519 local terms energy: -79.282367 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -239.682337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.682337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028594 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.048 local terms energy: -75.023818 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -230.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.316402 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.282 local terms energy: -74.181786 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -228.239169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.239169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.367877 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -66.875 Base-Backbone interact. energy: 0.009 local terms energy: -83.491968 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -207.957231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.957231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.163956 (E_RNA) where: Base-Base interactions energy: -140.108 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.010 local terms energy: -68.046172 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -185.466511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.466511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.503896 (E_RNA) where: Base-Base interactions energy: -125.927 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.102 local terms energy: -59.474177 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -160.962918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.962918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.214581 (E_RNA) where: Base-Base interactions energy: -98.137 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.108 local terms energy: -62.969413 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -168.176797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.176797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.332977 (E_RNA) where: Base-Base interactions energy: -106.716 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.183 local terms energy: -61.433285 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -182.899459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.899459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.041595 (E_RNA) where: Base-Base interactions energy: -112.889 where: short stacking energy: -48.543 Base-Backbone interact. energy: 0.216 local terms energy: -70.368550 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -245.258857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.258857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.464230 (E_RNA) where: Base-Base interactions energy: -160.434 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.726 local terms energy: -84.304334 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -228.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755156 (E_RNA) where: Base-Base interactions energy: -150.897 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.074 local terms energy: -77.784113 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -228.838896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.359254 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -69.113 Base-Backbone interact. energy: -0.520 local terms energy: -78.880098 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.520 (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: 50 Temperature: 1.050000 Total energy: -219.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.315391 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.239 local terms energy: -69.772334 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -203.837280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.837280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.212319 (E_RNA) where: Base-Base interactions energy: -135.712 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.512 local terms energy: -67.988281 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -202.298929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.298929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.717663 (E_RNA) where: Base-Base interactions energy: -129.058 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.250 local terms energy: -73.410219 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -164.079528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.079528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.130855 (E_RNA) where: Base-Base interactions energy: -110.186 where: short stacking energy: -45.754 Base-Backbone interact. energy: 2.243 local terms energy: -56.187553 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -168.310593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.310593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.478202 (E_RNA) where: Base-Base interactions energy: -112.109 where: short stacking energy: -48.356 Base-Backbone interact. energy: 0.919 local terms energy: -57.288787 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -169.176750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.176750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.512683 (E_RNA) where: Base-Base interactions energy: -100.857 where: short stacking energy: -54.405 Base-Backbone interact. energy: 1.325 local terms energy: -69.980812 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -151.648524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.648524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.648524 (E_RNA) where: Base-Base interactions energy: -98.232 where: short stacking energy: -49.078 Base-Backbone interact. energy: 0.971 local terms energy: -54.387916 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -249.347799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.347799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.524952 (E_RNA) where: Base-Base interactions energy: -162.849 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.282 local terms energy: -86.393786 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -233.183861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.183861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.417226 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -70.270 Base-Backbone interact. energy: -0.632 local terms energy: -83.127679 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -229.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.022783 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -72.308 Base-Backbone interact. energy: -0.054 local terms energy: -81.883134 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -22.150 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -213.805283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.805283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.600937 (E_RNA) where: Base-Base interactions energy: -134.753 where: short stacking energy: -64.700 Base-Backbone interact. energy: -0.206 local terms energy: -79.642560 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.796 (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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -213.747893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.747893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.816553 (E_RNA) where: Base-Base interactions energy: -132.959 where: short stacking energy: -66.560 Base-Backbone interact. energy: 0.413 local terms energy: -81.270758 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -181.324134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353276 (E_RNA) where: Base-Base interactions energy: -117.623 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.148 local terms energy: -63.581975 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -151.457148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.457148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.479841 (E_RNA) where: Base-Base interactions energy: -96.287 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.805 local terms energy: -54.387072 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -184.897390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.897390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.029376 (E_RNA) where: Base-Base interactions energy: -103.936 where: short stacking energy: -53.961 Base-Backbone interact. energy: -0.211 local terms energy: -80.881775 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -151.040481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.040481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.040481 (E_RNA) where: Base-Base interactions energy: -93.555 where: short stacking energy: -43.803 Base-Backbone interact. energy: -0.372 local terms energy: -57.112997 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -153.455459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.455459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.510350 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -43.230 Base-Backbone interact. energy: -0.081 local terms energy: -56.768056 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -246.217406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.614423 (E_RNA) where: Base-Base interactions energy: -163.123 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.033 local terms energy: -83.458839 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -214.810815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.810815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.810815 (E_RNA) where: Base-Base interactions energy: -133.851 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.052 local terms energy: -80.907620 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -235.306907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.306907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.317369 (E_RNA) where: Base-Base interactions energy: -159.164 where: short stacking energy: -65.704 Base-Backbone interact. energy: -1.551 local terms energy: -74.602268 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -198.524619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.524619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.670087 (E_RNA) where: Base-Base interactions energy: -124.938 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.157 local terms energy: -73.575894 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -202.708304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.708304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.753388 (E_RNA) where: Base-Base interactions energy: -121.632 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.408 local terms energy: -80.713880 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -169.872486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.872486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.230941 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.150 local terms energy: -65.125827 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -168.627814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.627814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.114724 (E_RNA) where: Base-Base interactions energy: -100.638 where: short stacking energy: -53.013 Base-Backbone interact. energy: 0.623 local terms energy: -69.100206 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -174.475739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.475739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.550310 (E_RNA) where: Base-Base interactions energy: -107.770 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.051 local terms energy: -66.729930 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -157.437319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.437319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.868243 (E_RNA) where: Base-Base interactions energy: -92.600 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.141 local terms energy: -66.126789 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 1.431 (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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -151.323263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.323263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.550461 (E_RNA) where: Base-Base interactions energy: -93.670 where: short stacking energy: -50.061 Base-Backbone interact. energy: 2.841 local terms energy: -60.721278 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -242.277700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.495420 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.944 local terms energy: -84.114235 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -244.897931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.897931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.223568 (E_RNA) where: Base-Base interactions energy: -167.792 where: short stacking energy: -72.988 Base-Backbone interact. energy: -0.053 local terms energy: -77.378944 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -233.046347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.046347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.046347 (E_RNA) where: Base-Base interactions energy: -158.298 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.217 local terms energy: -74.530691 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -204.954118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.954118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.342195 (E_RNA) where: Base-Base interactions energy: -128.967 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.305 local terms energy: -76.069843 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -207.747859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.747859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.782736 (E_RNA) where: Base-Base interactions energy: -137.530 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.558 local terms energy: -69.694167 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -170.523339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.523339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.563216 (E_RNA) where: Base-Base interactions energy: -102.412 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.179 local terms energy: -67.971863 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -169.250825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.250825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.250825 (E_RNA) where: Base-Base interactions energy: -101.470 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.729 local terms energy: -67.052058 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -165.254687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.254687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.325227 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -51.874 Base-Backbone interact. energy: -1.773 local terms energy: -58.124363 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -154.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.169653 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.095 local terms energy: -60.061948 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -154.538268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.538268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.609271 (E_RNA) where: Base-Base interactions energy: -92.605 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.694 local terms energy: -61.309577 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -249.025009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.025009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.227188 (E_RNA) where: Base-Base interactions energy: -171.966 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.042 local terms energy: -77.219471 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -237.917148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.917148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.279718 (E_RNA) where: Base-Base interactions energy: -155.986 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.002 local terms energy: -82.291667 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -210.739066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062521 (E_RNA) where: Base-Base interactions energy: -136.872 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.081 local terms energy: -74.109183 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -225.673503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.673503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.713960 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.295 local terms energy: -72.042890 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -208.662605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.662605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.662605 (E_RNA) where: Base-Base interactions energy: -133.594 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.871 local terms energy: -74.197359 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -192.407833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.407833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.713252 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -51.662 Base-Backbone interact. energy: -0.081 local terms energy: -79.086959 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -179.370962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.370962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.672802 (E_RNA) where: Base-Base interactions energy: -121.770 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.220 local terms energy: -57.683532 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -165.856483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.856483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.187440 (E_RNA) where: Base-Base interactions energy: -107.465 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.321 local terms energy: -58.401638 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -160.669637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.669637 (E_RNA) where: Base-Base interactions energy: -103.506 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.001 local terms energy: -57.162567 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -150.649411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.649411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.761541 (E_RNA) where: Base-Base interactions energy: -96.041 where: short stacking energy: -44.142 Base-Backbone interact. energy: -0.663 local terms energy: -54.057520 where: bonds (distance) C4'-P energy: -5.850 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -237.655344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.655344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.714606 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -70.277 Base-Backbone interact. energy: 1.285 local terms energy: -79.050708 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -241.236752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.236752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.511737 (E_RNA) where: Base-Base interactions energy: -163.852 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.655 local terms energy: -77.004522 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -216.183410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.183410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.533694 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.370 local terms energy: -74.688411 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -208.936620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.936620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.988816 (E_RNA) where: Base-Base interactions energy: -137.045 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.013 local terms energy: -71.931238 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -204.555614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.555614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.555614 (E_RNA) where: Base-Base interactions energy: -130.419 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.257 local terms energy: -73.879617 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -204.582614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.582614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.989479 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -58.689 Base-Backbone interact. energy: -0.368 local terms energy: -78.717104 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -18.286 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -191.032127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.032127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.278045 (E_RNA) where: Base-Base interactions energy: -123.395 where: short stacking energy: -59.939 Base-Backbone interact. energy: -1.555 local terms energy: -66.327965 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -163.005008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.067771 (E_RNA) where: Base-Base interactions energy: -100.391 where: short stacking energy: -41.873 Base-Backbone interact. energy: -0.447 local terms energy: -62.230590 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -159.638071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.638071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.687502 (E_RNA) where: Base-Base interactions energy: -94.667 where: short stacking energy: -48.337 Base-Backbone interact. energy: 0.207 local terms energy: -65.227146 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -140.953391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.953391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.084670 (E_RNA) where: Base-Base interactions energy: -82.880 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.449 local terms energy: -57.755583 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -241.253605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.253605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.366635 (E_RNA) where: Base-Base interactions energy: -160.323 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.614 local terms energy: -80.430112 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -235.707282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.707282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.707282 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -59.677 Base-Backbone interact. energy: 0.033 local terms energy: -75.459025 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -233.146203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.146203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.793316 (E_RNA) where: Base-Base interactions energy: -167.109 where: short stacking energy: -68.234 Base-Backbone interact. energy: -0.678 local terms energy: -66.006445 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -19.282 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -213.616451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.616451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.644277 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.162 local terms energy: -72.070415 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -209.536409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.536409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.757430 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -58.861 Base-Backbone interact. energy: -0.202 local terms energy: -74.860545 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -217.569583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.569583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.861596 (E_RNA) where: Base-Base interactions energy: -147.690 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.019 local terms energy: -70.152776 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -176.155556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.155556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.346867 (E_RNA) where: Base-Base interactions energy: -107.832 where: short stacking energy: -52.759 Base-Backbone interact. energy: -1.088 local terms energy: -67.426831 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -168.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.654971 (E_RNA) where: Base-Base interactions energy: -102.477 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.096 local terms energy: -67.082056 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.680 (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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -152.422048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.422048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.524331 (E_RNA) where: Base-Base interactions energy: -99.229 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.263 local terms energy: -53.031754 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -139.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.142758 (E_RNA) where: Base-Base interactions energy: -80.789 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.702 local terms energy: -57.652023 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -244.709521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.709521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.865467 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.412 local terms energy: -76.000747 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -234.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.808882 (E_RNA) where: Base-Base interactions energy: -154.026 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.084 local terms energy: -80.698757 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -227.558620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.558620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.669211 (E_RNA) where: Base-Base interactions energy: -146.430 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.237 local terms energy: -81.001266 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -208.393400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.393400 (E_RNA) where: Base-Base interactions energy: -130.035 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.126 local terms energy: -78.232044 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -228.640043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.640043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.793058 (E_RNA) where: Base-Base interactions energy: -158.055 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.018 local terms energy: -70.719956 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -207.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.004511 (E_RNA) where: Base-Base interactions energy: -139.851 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.324 local terms energy: -67.829478 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -185.634177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.634177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.782428 (E_RNA) where: Base-Base interactions energy: -118.951 where: short stacking energy: -57.500 Base-Backbone interact. energy: -0.011 local terms energy: -66.820358 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -172.740499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.740499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.744858 (E_RNA) where: Base-Base interactions energy: -103.017 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.386 local terms energy: -69.342332 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -162.433819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.433819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.873721 (E_RNA) where: Base-Base interactions energy: -97.397 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.812 local terms energy: -64.664478 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -151.129741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.129741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.138106 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.164 local terms energy: -58.857215 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -243.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.904735 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.478 local terms energy: -79.250793 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -240.850878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.850878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948786 (E_RNA) where: Base-Base interactions energy: -159.243 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.018 local terms energy: -81.687915 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -225.648859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.648859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695622 (E_RNA) where: Base-Base interactions energy: -147.607 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.191 local terms energy: -77.897809 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -229.968760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.248319 (E_RNA) where: Base-Base interactions energy: -151.992 where: short stacking energy: -58.473 Base-Backbone interact. energy: -1.549 local terms energy: -76.707254 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -217.504529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.504529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.035302 (E_RNA) where: Base-Base interactions energy: -148.590 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.408 local terms energy: -69.036959 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.531 (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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -226.622657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.622657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.622657 (E_RNA) where: Base-Base interactions energy: -145.469 where: short stacking energy: -59.988 Base-Backbone interact. energy: -0.400 local terms energy: -80.754189 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -178.165458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.165458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.234701 (E_RNA) where: Base-Base interactions energy: -116.884 where: short stacking energy: -54.529 Base-Backbone interact. energy: -0.013 local terms energy: -61.338358 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -178.580575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.580575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.580575 (E_RNA) where: Base-Base interactions energy: -116.729 where: short stacking energy: -54.788 Base-Backbone interact. energy: -0.110 local terms energy: -61.741307 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -155.096743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.108115 (E_RNA) where: Base-Base interactions energy: -97.232 where: short stacking energy: -35.662 Base-Backbone interact. energy: -0.283 local terms energy: -57.593174 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -163.674517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.674517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.335843 (E_RNA) where: Base-Base interactions energy: -98.515 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.086 local terms energy: -65.734764 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -241.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922881 (E_RNA) where: Base-Base interactions energy: -164.920 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.106 local terms energy: -76.897420 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -236.067743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.067743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.091460 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.099 local terms energy: -82.972860 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -201.878772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.878772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.879664 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -66.293 Base-Backbone interact. energy: -0.001 local terms energy: -80.103487 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -208.146796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.146796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.197029 (E_RNA) where: Base-Base interactions energy: -139.368 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.058 local terms energy: -68.770750 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -206.595547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.595547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.706496 (E_RNA) where: Base-Base interactions energy: -135.160 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.559 local terms energy: -70.987178 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -181.545597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.545597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.635421 (E_RNA) where: Base-Base interactions energy: -114.357 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.162 local terms energy: -67.115914 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -186.591654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.591654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.722960 (E_RNA) where: Base-Base interactions energy: -120.510 where: short stacking energy: -57.430 Base-Backbone interact. energy: -0.973 local terms energy: -65.239696 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -187.113535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.113535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.128473 (E_RNA) where: Base-Base interactions energy: -130.486 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.328 local terms energy: -56.314238 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -165.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.356226 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.116 local terms energy: -68.692001 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -174.036061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.036061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.550561 (E_RNA) where: Base-Base interactions energy: -104.421 where: short stacking energy: -42.317 Base-Backbone interact. energy: -0.003 local terms energy: -70.126850 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.515 (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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -239.459057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.459057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.720229 (E_RNA) where: Base-Base interactions energy: -160.658 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.152 local terms energy: -78.909929 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -247.803902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.803902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.144973 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.079 local terms energy: -83.789856 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -211.221063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536211 (E_RNA) where: Base-Base interactions energy: -135.269 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.157 local terms energy: -76.110487 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -216.231784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.231784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.231784 (E_RNA) where: Base-Base interactions energy: -139.055 where: short stacking energy: -71.082 Base-Backbone interact. energy: 0.929 local terms energy: -78.105866 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -209.373582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.373582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.973685 (E_RNA) where: Base-Base interactions energy: -144.863 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.596 local terms energy: -64.514083 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -180.810239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.810239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.830169 (E_RNA) where: Base-Base interactions energy: -119.708 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.105 local terms energy: -61.017300 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -167.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.342759 (E_RNA) where: Base-Base interactions energy: -100.274 where: short stacking energy: -48.647 Base-Backbone interact. energy: -0.842 local terms energy: -66.227296 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -179.277495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.277495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.277495 (E_RNA) where: Base-Base interactions energy: -119.693 where: short stacking energy: -53.230 Base-Backbone interact. energy: -0.225 local terms energy: -59.359079 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -152.089703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.089703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.402117 (E_RNA) where: Base-Base interactions energy: -92.185 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.741 local terms energy: -59.476482 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -161.326259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.326259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.456460 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -43.436 Base-Backbone interact. energy: 1.087 local terms energy: -63.854610 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -241.816382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.816382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.116075 (E_RNA) where: Base-Base interactions energy: -157.304 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.011 local terms energy: -84.800779 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -221.226107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.226107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.402547 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.208 local terms energy: -73.207207 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -231.131181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.131181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.400386 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -65.542 Base-Backbone interact. energy: -1.176 local terms energy: -78.781321 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -231.116118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.116118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.240477 (E_RNA) where: Base-Base interactions energy: -150.831 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.554 local terms energy: -79.856459 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -185.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.996131 (E_RNA) where: Base-Base interactions energy: -122.536 where: short stacking energy: -56.144 Base-Backbone interact. energy: -1.363 local terms energy: -62.097446 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -194.665565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.884340 (E_RNA) where: Base-Base interactions energy: -123.397 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.033 local terms energy: -71.454319 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -167.971166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.971166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.977734 (E_RNA) where: Base-Base interactions energy: -110.129 where: short stacking energy: -52.491 Base-Backbone interact. energy: 2.500 local terms energy: -60.348707 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -155.727276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.727276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.912179 (E_RNA) where: Base-Base interactions energy: -101.950 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.013 local terms energy: -53.949157 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -1.348 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -159.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.331891 (E_RNA) where: Base-Base interactions energy: -89.435 where: short stacking energy: -40.869 Base-Backbone interact. energy: -0.375 local terms energy: -69.521197 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -148.514874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.514874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.563143 (E_RNA) where: Base-Base interactions energy: -91.529 where: short stacking energy: -37.599 Base-Backbone interact. energy: -0.531 local terms energy: -56.503806 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -238.694580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.694580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.803403 (E_RNA) where: Base-Base interactions energy: -162.595 where: short stacking energy: -68.699 Base-Backbone interact. energy: -0.093 local terms energy: -76.116032 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -227.505062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.505062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.021229 (E_RNA) where: Base-Base interactions energy: -147.680 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.057 local terms energy: -80.283572 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.075 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -237.826507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.826507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.023500 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.315 local terms energy: -75.110088 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -226.201403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.201403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.806904 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -62.031 Base-Backbone interact. energy: -0.767 local terms energy: -76.410238 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -206.452324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.452324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.498049 (E_RNA) where: Base-Base interactions energy: -134.913 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.309 local terms energy: -71.275674 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -200.517462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.588605 (E_RNA) where: Base-Base interactions energy: -136.795 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.558 local terms energy: -63.235457 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -173.086557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.086557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.177676 (E_RNA) where: Base-Base interactions energy: -108.852 where: short stacking energy: -50.605 Base-Backbone interact. energy: -0.188 local terms energy: -64.137856 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -166.505411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.505411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.387850 (E_RNA) where: Base-Base interactions energy: -110.044 where: short stacking energy: -42.003 Base-Backbone interact. energy: 1.923 local terms energy: -59.267507 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.882 (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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -178.119867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.119867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.341800 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.561 local terms energy: -68.370256 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -162.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.710013 (E_RNA) where: Base-Base interactions energy: -103.297 where: short stacking energy: -46.769 Base-Backbone interact. energy: -0.231 local terms energy: -59.182466 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -235.333796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.535524 (E_RNA) where: Base-Base interactions energy: -160.533 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.488 local terms energy: -74.514478 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -231.534925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.534925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760546 (E_RNA) where: Base-Base interactions energy: -158.347 where: short stacking energy: -69.009 Base-Backbone interact. energy: -1.902 local terms energy: -71.511548 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -239.694733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.694733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.982295 (E_RNA) where: Base-Base interactions energy: -159.931 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.339 local terms energy: -79.712491 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -224.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.261706 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -60.276 Base-Backbone interact. energy: -0.013 local terms energy: -75.131024 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -199.497070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.747582 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.185 local terms energy: -74.142939 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -169.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.061638 (E_RNA) where: Base-Base interactions energy: -101.682 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.933 local terms energy: -66.446075 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -194.239128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.610563 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.254 local terms energy: -69.491902 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -168.824724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.824724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.827605 (E_RNA) where: Base-Base interactions energy: -112.131 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.593 local terms energy: -56.103622 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -184.941708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.941708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.296941 (E_RNA) where: Base-Base interactions energy: -117.388 where: short stacking energy: -49.232 Base-Backbone interact. energy: -0.017 local terms energy: -67.892518 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -155.912733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.912733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.985338 (E_RNA) where: Base-Base interactions energy: -101.719 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.073 local terms energy: -54.192520 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -245.615512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.615512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.209310 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -76.237 Base-Backbone interact. energy: -0.083 local terms energy: -83.646923 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -241.986187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.986187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.450539 (E_RNA) where: Base-Base interactions energy: -162.661 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.414 local terms energy: -79.375811 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -233.116350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.571584 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.076 local terms energy: -73.331753 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -238.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689441 (E_RNA) where: Base-Base interactions energy: -159.421 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.092 local terms energy: -79.176110 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -200.553978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.553978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.611963 (E_RNA) where: Base-Base interactions energy: -128.882 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.384 local terms energy: -71.345357 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -170.377800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.377800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.395656 (E_RNA) where: Base-Base interactions energy: -105.284 where: short stacking energy: -54.004 Base-Backbone interact. energy: 0.428 local terms energy: -65.539208 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -162.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.746910 (E_RNA) where: Base-Base interactions energy: -101.150 where: short stacking energy: -44.779 Base-Backbone interact. energy: -1.163 local terms energy: -60.433851 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -198.167263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.167263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.579906 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -62.059 Base-Backbone interact. energy: -0.319 local terms energy: -64.010554 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -149.999034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.999034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.999034 (E_RNA) where: Base-Base interactions energy: -92.817 where: short stacking energy: -46.958 Base-Backbone interact. energy: -0.014 local terms energy: -57.167795 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -158.297029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.297029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.381327 (E_RNA) where: Base-Base interactions energy: -108.789 where: short stacking energy: -49.646 Base-Backbone interact. energy: -0.088 local terms energy: -49.504403 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: 0.297 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -247.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.699212 (E_RNA) where: Base-Base interactions energy: -168.855 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.499 local terms energy: -78.344727 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -234.891722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.891722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.936807 (E_RNA) where: Base-Base interactions energy: -161.954 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.360 local terms energy: -72.622520 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -226.739622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.739622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.877036 (E_RNA) where: Base-Base interactions energy: -150.299 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.234 local terms energy: -76.344192 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -211.866560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.866560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.099709 (E_RNA) where: Base-Base interactions energy: -139.307 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.067 local terms energy: -72.725984 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -209.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809727 (E_RNA) where: Base-Base interactions energy: -134.511 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.164 local terms energy: -75.134419 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -184.687683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.687683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687683 (E_RNA) where: Base-Base interactions energy: -115.431 where: short stacking energy: -54.770 Base-Backbone interact. energy: -1.260 local terms energy: -67.995756 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -178.937642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.182766 (E_RNA) where: Base-Base interactions energy: -115.528 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.067 local terms energy: -63.588323 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -170.161035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.161035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.701119 (E_RNA) where: Base-Base interactions energy: -111.512 where: short stacking energy: -49.086 Base-Backbone interact. energy: -0.132 local terms energy: -59.057322 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -179.849070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.849070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.293117 (E_RNA) where: Base-Base interactions energy: -113.878 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.072 local terms energy: -66.343277 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -164.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.854409 (E_RNA) where: Base-Base interactions energy: -111.877 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.030 local terms energy: -52.947673 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -240.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.704147 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -73.743 Base-Backbone interact. energy: 0.048 local terms energy: -82.599250 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -239.810899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.810899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.000033 (E_RNA) where: Base-Base interactions energy: -161.849 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.354 local terms energy: -77.796984 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -187.546167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.546167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.662035 (E_RNA) where: Base-Base interactions energy: -112.766 where: short stacking energy: -57.289 Base-Backbone interact. energy: -0.665 local terms energy: -74.231022 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -231.140700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.781356 (E_RNA) where: Base-Base interactions energy: -150.052 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.000 local terms energy: -81.729326 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -221.221763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.221763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.221763 (E_RNA) where: Base-Base interactions energy: -141.419 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.011 local terms energy: -79.791610 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -191.331820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.331820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.331820 (E_RNA) where: Base-Base interactions energy: -126.884 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.631 local terms energy: -63.817133 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -181.596675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.596675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.596675 (E_RNA) where: Base-Base interactions energy: -114.091 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.280 local terms energy: -67.225193 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -163.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837984 (E_RNA) where: Base-Base interactions energy: -102.223 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.233 local terms energy: -61.381346 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -163.096528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.096528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.125056 (E_RNA) where: Base-Base interactions energy: -107.251 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.035 local terms energy: -55.839041 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -173.393579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.393579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.473998 (E_RNA) where: Base-Base interactions energy: -105.731 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.620 local terms energy: -67.123232 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -237.409323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.409323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.515665 (E_RNA) where: Base-Base interactions energy: -159.223 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.063 local terms energy: -78.230227 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -234.414835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.644741 (E_RNA) where: Base-Base interactions energy: -152.264 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.081 local terms energy: -82.300009 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -201.696130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.696130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.914810 (E_RNA) where: Base-Base interactions energy: -129.319 where: short stacking energy: -55.022 Base-Backbone interact. energy: -1.075 local terms energy: -71.520346 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -231.709657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.709657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.895271 (E_RNA) where: Base-Base interactions energy: -154.317 where: short stacking energy: -60.241 Base-Backbone interact. energy: -2.083 local terms energy: -75.495683 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -204.001674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.001674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.357956 (E_RNA) where: Base-Base interactions energy: -130.466 where: short stacking energy: -70.157 Base-Backbone interact. energy: -3.192 local terms energy: -70.700096 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -184.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.133063 (E_RNA) where: Base-Base interactions energy: -120.574 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.177 local terms energy: -63.381858 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -167.582270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.582270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.810687 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.398 local terms energy: -63.704288 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -170.723292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.723292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.738952 (E_RNA) where: Base-Base interactions energy: -108.385 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.027 local terms energy: -62.327112 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -174.627699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.627699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.687141 (E_RNA) where: Base-Base interactions energy: -112.758 where: short stacking energy: -51.794 Base-Backbone interact. energy: 1.366 local terms energy: -63.295285 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -162.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.760702 (E_RNA) where: Base-Base interactions energy: -107.742 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.088 local terms energy: -54.930998 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -231.804887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.804887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.804887 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -74.094 Base-Backbone interact. energy: 0.694 local terms energy: -79.336162 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -234.295315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.295315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.445655 (E_RNA) where: Base-Base interactions energy: -159.098 where: short stacking energy: -67.788 Base-Backbone interact. energy: -0.718 local terms energy: -74.629505 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -227.374507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.374507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.460285 (E_RNA) where: Base-Base interactions energy: -149.964 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.013 local terms energy: -77.482921 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -213.845476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.845476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.845476 (E_RNA) where: Base-Base interactions energy: -139.065 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.129 local terms energy: -74.651283 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -196.063936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.077069 (E_RNA) where: Base-Base interactions energy: -133.461 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.058 local terms energy: -62.558280 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -173.157849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.157849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.157849 (E_RNA) where: Base-Base interactions energy: -117.951 where: short stacking energy: -48.120 Base-Backbone interact. energy: 0.294 local terms energy: -55.501462 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -165.185581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.185581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.200742 (E_RNA) where: Base-Base interactions energy: -113.404 where: short stacking energy: -41.670 Base-Backbone interact. energy: 2.367 local terms energy: -54.164520 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -159.633942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.633942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.637854 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -41.945 Base-Backbone interact. energy: -1.222 local terms energy: -58.592597 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -154.429351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.429351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.564452 (E_RNA) where: Base-Base interactions energy: -102.400 where: short stacking energy: -40.750 Base-Backbone interact. energy: 1.550 local terms energy: -53.714167 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -175.972868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.972868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.047985 (E_RNA) where: Base-Base interactions energy: -105.234 where: short stacking energy: -53.426 Base-Backbone interact. energy: -0.716 local terms energy: -70.097965 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -233.507646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982058 (E_RNA) where: Base-Base interactions energy: -158.546 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.041 local terms energy: -75.394979 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -237.309899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.309899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.636610 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.995 local terms energy: -83.937694 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -226.117285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.117285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.668719 (E_RNA) where: Base-Base interactions energy: -154.021 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.413 local terms energy: -72.234584 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.551 (S_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: 69 Temperature: 1.050000 Total energy: -219.833136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.833136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.997795 (E_RNA) where: Base-Base interactions energy: -143.609 where: short stacking energy: -77.562 Base-Backbone interact. energy: -1.094 local terms energy: -75.294035 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -188.819774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.819774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.977686 (E_RNA) where: Base-Base interactions energy: -124.059 where: short stacking energy: -50.645 Base-Backbone interact. energy: -0.106 local terms energy: -64.813120 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -9.180 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -190.541681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.541681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.545015 (E_RNA) where: Base-Base interactions energy: -119.320 where: short stacking energy: -54.406 Base-Backbone interact. energy: -0.256 local terms energy: -70.969008 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -200.775934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.775934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.068967 (E_RNA) where: Base-Base interactions energy: -128.371 where: short stacking energy: -60.131 Base-Backbone interact. energy: 0.169 local terms energy: -72.866673 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -169.278901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.278901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.534281 (E_RNA) where: Base-Base interactions energy: -102.697 where: short stacking energy: -53.649 Base-Backbone interact. energy: 1.859 local terms energy: -68.695702 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -157.934456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.287931 (E_RNA) where: Base-Base interactions energy: -93.440 where: short stacking energy: -39.368 Base-Backbone interact. energy: -2.036 local terms energy: -62.811182 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -155.418115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.418115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.452231 (E_RNA) where: Base-Base interactions energy: -96.853 where: short stacking energy: -45.342 Base-Backbone interact. energy: -0.020 local terms energy: -58.578458 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -241.228173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.228173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.895534 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -75.966 Base-Backbone interact. energy: 0.264 local terms energy: -79.116324 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.667 (S_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: 70 Temperature: 0.950000 Total energy: -235.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.836312 (E_RNA) where: Base-Base interactions energy: -151.171 where: short stacking energy: -65.421 Base-Backbone interact. energy: -1.369 local terms energy: -83.295873 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -213.697142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.697142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.697142 (E_RNA) where: Base-Base interactions energy: -132.268 where: short stacking energy: -64.378 Base-Backbone interact. energy: -0.123 local terms energy: -81.305618 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -216.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401240 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.731 local terms energy: -77.940677 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -205.984351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.984351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.039617 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.276 local terms energy: -69.581648 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -197.007799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.007799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.115398 (E_RNA) where: Base-Base interactions energy: -128.540 where: short stacking energy: -64.778 Base-Backbone interact. energy: -0.057 local terms energy: -68.518460 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -194.516274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.516274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.852606 (E_RNA) where: Base-Base interactions energy: -122.772 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.025 local terms energy: -72.056116 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -179.536741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.536741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.645126 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -47.950 Base-Backbone interact. energy: -0.132 local terms energy: -66.080559 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -163.608407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.608407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.690098 (E_RNA) where: Base-Base interactions energy: -96.693 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.088 local terms energy: -66.909491 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -161.252674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.252674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.259252 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -51.787 Base-Backbone interact. energy: -0.097 local terms energy: -60.439735 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -248.923475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.923475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.162522 (E_RNA) where: Base-Base interactions energy: -170.084 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.071 local terms energy: -79.007677 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -218.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.851259 (E_RNA) where: Base-Base interactions energy: -136.058 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.031 local terms energy: -82.762889 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -231.536915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.536915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.092401 (E_RNA) where: Base-Base interactions energy: -151.736 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.872 local terms energy: -79.483684 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.555 (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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -205.100126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.100126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.161354 (E_RNA) where: Base-Base interactions energy: -132.366 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.001 local terms energy: -72.794560 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -203.355876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.355876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.466003 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.054 local terms energy: -69.423439 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -195.027340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.027340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.055043 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -67.570 Base-Backbone interact. energy: -0.161 local terms energy: -67.771614 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -163.933402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.933402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.947977 (E_RNA) where: Base-Base interactions energy: -106.379 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.521 local terms energy: -57.047376 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -181.090231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.090231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.107020 (E_RNA) where: Base-Base interactions energy: -108.702 where: short stacking energy: -57.961 Base-Backbone interact. energy: 1.086 local terms energy: -73.490782 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -166.463488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.463488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.114863 (E_RNA) where: Base-Base interactions energy: -109.392 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.104 local terms energy: -57.618694 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -10.772 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -160.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.443434 (E_RNA) where: Base-Base interactions energy: -100.947 where: short stacking energy: -43.064 Base-Backbone interact. energy: -0.292 local terms energy: -59.204082 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -8.083 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -233.097756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.097756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.128145 (E_RNA) where: Base-Base interactions energy: -157.380 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.004 local terms energy: -75.743451 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -240.002036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.002036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.744936 (E_RNA) where: Base-Base interactions energy: -159.198 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.005 local terms energy: -81.541593 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -208.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.485872 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.002 local terms energy: -78.107761 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -230.410943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.520310 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.227 local terms energy: -82.616948 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -214.788423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.817543 (E_RNA) where: Base-Base interactions energy: -136.602 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.984 local terms energy: -77.231435 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -196.464372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.464372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.583945 (E_RNA) where: Base-Base interactions energy: -125.333 where: short stacking energy: -62.777 Base-Backbone interact. energy: 1.587 local terms energy: -72.838150 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -174.043213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.043213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.161274 (E_RNA) where: Base-Base interactions energy: -118.903 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.110 local terms energy: -55.147927 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -190.695635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.695635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.895546 (E_RNA) where: Base-Base interactions energy: -121.347 where: short stacking energy: -54.647 Base-Backbone interact. energy: -0.513 local terms energy: -69.036071 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -171.286364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.286364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.746951 (E_RNA) where: Base-Base interactions energy: -109.468 where: short stacking energy: -55.253 Base-Backbone interact. energy: -1.284 local terms energy: -60.994197 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -153.684645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.684645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.775853 (E_RNA) where: Base-Base interactions energy: -97.333 where: short stacking energy: -49.372 Base-Backbone interact. energy: -0.109 local terms energy: -56.333200 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -226.489424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.489424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.665679 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -66.470 Base-Backbone interact. energy: -0.001 local terms energy: -79.139967 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -241.398258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.398258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.443557 (E_RNA) where: Base-Base interactions energy: -155.577 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.423 local terms energy: -85.443081 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -216.673435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.673435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.792293 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -70.944 Base-Backbone interact. energy: -0.080 local terms energy: -72.112308 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -222.351323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.739942 (E_RNA) where: Base-Base interactions energy: -153.899 where: short stacking energy: -59.507 Base-Backbone interact. energy: -0.126 local terms energy: -68.714540 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -215.007164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.007164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.318271 (E_RNA) where: Base-Base interactions energy: -138.637 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.145 local terms energy: -76.536784 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -201.557053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.686189 (E_RNA) where: Base-Base interactions energy: -125.607 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.114 local terms energy: -75.965722 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -173.607796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.607796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.680893 (E_RNA) where: Base-Base interactions energy: -106.046 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.733 local terms energy: -66.902342 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -175.180215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.180215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.364188 (E_RNA) where: Base-Base interactions energy: -112.465 where: short stacking energy: -38.500 Base-Backbone interact. energy: 0.630 local terms energy: -63.529587 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -167.729726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.729726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.840674 (E_RNA) where: Base-Base interactions energy: -112.794 where: short stacking energy: -58.757 Base-Backbone interact. energy: -0.220 local terms energy: -54.826791 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -152.462138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.462138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.475259 (E_RNA) where: Base-Base interactions energy: -106.538 where: short stacking energy: -51.925 Base-Backbone interact. energy: -0.112 local terms energy: -45.824850 where: bonds (distance) C4'-P energy: -3.918 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -244.704257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.886962 (E_RNA) where: Base-Base interactions energy: -162.449 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.126 local terms energy: -82.312514 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -231.083221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.083221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.083221 (E_RNA) where: Base-Base interactions energy: -157.819 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.095 local terms energy: -73.168860 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -232.864490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.864490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.296466 (E_RNA) where: Base-Base interactions energy: -156.783 where: short stacking energy: -73.534 Base-Backbone interact. energy: 0.837 local terms energy: -77.350676 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -216.839698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.839698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.132172 (E_RNA) where: Base-Base interactions energy: -142.321 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.016 local terms energy: -74.795890 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -217.586260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.586260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.619022 (E_RNA) where: Base-Base interactions energy: -143.571 where: short stacking energy: -69.388 Base-Backbone interact. energy: -0.099 local terms energy: -73.948934 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -178.822952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.822952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.861082 (E_RNA) where: Base-Base interactions energy: -111.745 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.097 local terms energy: -67.019101 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -214.702362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.702362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039407 (E_RNA) where: Base-Base interactions energy: -138.309 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.044 local terms energy: -76.686834 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -171.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.500497 (E_RNA) where: Base-Base interactions energy: -103.589 where: short stacking energy: -49.865 Base-Backbone interact. energy: 0.711 local terms energy: -68.622174 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -151.022251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.022251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.235490 (E_RNA) where: Base-Base interactions energy: -86.617 where: short stacking energy: -43.718 Base-Backbone interact. energy: -0.156 local terms energy: -64.462844 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -149.713862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.713862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.744637 (E_RNA) where: Base-Base interactions energy: -99.516 where: short stacking energy: -43.089 Base-Backbone interact. energy: -1.236 local terms energy: -48.992410 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -244.729368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.729368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.729368 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -69.349 Base-Backbone interact. energy: -1.158 local terms energy: -80.659110 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -239.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.834226 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.389 local terms energy: -83.000778 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.606 (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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -237.171046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.171046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.233084 (E_RNA) where: Base-Base interactions energy: -157.447 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.002 local terms energy: -79.784343 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -228.491995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.491995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.622546 (E_RNA) where: Base-Base interactions energy: -150.215 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.229 local terms energy: -78.178395 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -206.937835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.937835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148760 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -61.572 Base-Backbone interact. energy: -0.196 local terms energy: -76.554545 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -194.974515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.974515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974515 (E_RNA) where: Base-Base interactions energy: -133.239 where: short stacking energy: -62.910 Base-Backbone interact. energy: -0.056 local terms energy: -61.679220 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -184.841938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.841938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.897980 (E_RNA) where: Base-Base interactions energy: -117.710 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.152 local terms energy: -67.036296 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -163.291372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.291372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.319331 (E_RNA) where: Base-Base interactions energy: -96.669 where: short stacking energy: -41.737 Base-Backbone interact. energy: -1.042 local terms energy: -65.608353 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -157.317906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.317906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.639255 (E_RNA) where: Base-Base interactions energy: -95.161 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.142 local terms energy: -62.336555 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -147.423280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.423280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.476351 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -40.982 Base-Backbone interact. energy: 0.061 local terms energy: -64.267820 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -246.955348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.955348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.628192 (E_RNA) where: Base-Base interactions energy: -168.330 where: short stacking energy: -74.942 Base-Backbone interact. energy: -0.096 local terms energy: -79.202203 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -233.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893414 (E_RNA) where: Base-Base interactions energy: -158.232 where: short stacking energy: -68.260 Base-Backbone interact. energy: -1.126 local terms energy: -74.534932 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -226.358358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561483 (E_RNA) where: Base-Base interactions energy: -154.012 where: short stacking energy: -61.209 Base-Backbone interact. energy: -0.005 local terms energy: -72.544163 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -210.883030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.926114 (E_RNA) where: Base-Base interactions energy: -133.694 where: short stacking energy: -63.311 Base-Backbone interact. energy: -0.378 local terms energy: -76.853493 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -227.618252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.618252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.889699 (E_RNA) where: Base-Base interactions energy: -152.235 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.537 local terms energy: -75.117575 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -184.843352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.843352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.843714 (E_RNA) where: Base-Base interactions energy: -127.401 where: short stacking energy: -57.900 Base-Backbone interact. energy: -0.121 local terms energy: -57.321800 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -1.562 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -165.421665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.421665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.497233 (E_RNA) where: Base-Base interactions energy: -98.391 where: short stacking energy: -45.172 Base-Backbone interact. energy: 0.356 local terms energy: -67.462522 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -169.248447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.248447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.250819 (E_RNA) where: Base-Base interactions energy: -103.333 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.049 local terms energy: -65.868119 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -160.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.476298 (E_RNA) where: Base-Base interactions energy: -101.192 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.504 local terms energy: -58.780368 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -161.008508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.008508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.008508 (E_RNA) where: Base-Base interactions energy: -90.998 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.011 local terms energy: -69.999586 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -244.151409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.151409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592941 (E_RNA) where: Base-Base interactions energy: -159.713 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.682 local terms energy: -84.198071 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -236.495336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.495336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906387 (E_RNA) where: Base-Base interactions energy: -158.979 where: short stacking energy: -72.859 Base-Backbone interact. energy: -2.389 local terms energy: -75.538029 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -235.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.547205 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.518 local terms energy: -79.602025 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -210.445608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.653467 (E_RNA) where: Base-Base interactions energy: -133.366 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.326 local terms energy: -76.960953 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -203.592624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.622609 (E_RNA) where: Base-Base interactions energy: -138.479 where: short stacking energy: -63.101 Base-Backbone interact. energy: -0.060 local terms energy: -65.084175 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -173.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.936818 (E_RNA) where: Base-Base interactions energy: -110.789 where: short stacking energy: -47.000 Base-Backbone interact. energy: -0.718 local terms energy: -62.429977 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -183.423083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.423083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.544378 (E_RNA) where: Base-Base interactions energy: -122.934 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.402 local terms energy: -60.207816 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -179.758797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.758797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.920222 (E_RNA) where: Base-Base interactions energy: -114.907 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.024 local terms energy: -64.988812 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -157.349110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.349110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.426654 (E_RNA) where: Base-Base interactions energy: -96.713 where: short stacking energy: -44.106 Base-Backbone interact. energy: 0.442 local terms energy: -61.156432 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -163.716924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.716924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.776000 (E_RNA) where: Base-Base interactions energy: -109.115 where: short stacking energy: -51.011 Base-Backbone interact. energy: -0.082 local terms energy: -54.578958 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -243.306937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.306937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.684025 (E_RNA) where: Base-Base interactions energy: -159.614 where: short stacking energy: -68.431 Base-Backbone interact. energy: -0.506 local terms energy: -83.564291 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -240.622502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.622502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.824024 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.012 local terms energy: -76.099400 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -223.535887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.535887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.260318 (E_RNA) where: Base-Base interactions energy: -153.504 where: short stacking energy: -70.532 Base-Backbone interact. energy: -0.169 local terms energy: -70.586931 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -231.176312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.176312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.665619 (E_RNA) where: Base-Base interactions energy: -152.501 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.477 local terms energy: -78.687601 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.489 (S_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: 78 Temperature: 1.100000 Total energy: -204.962081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.962081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.699177 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.932 local terms energy: -75.721590 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -184.368156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.368156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.368156 (E_RNA) where: Base-Base interactions energy: -121.753 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.953 local terms energy: -61.662328 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -188.434605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.434605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.990365 (E_RNA) where: Base-Base interactions energy: -122.581 where: short stacking energy: -57.037 Base-Backbone interact. energy: -1.040 local terms energy: -65.369291 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -10.526 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -156.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.960155 (E_RNA) where: Base-Base interactions energy: -100.070 where: short stacking energy: -46.395 Base-Backbone interact. energy: 0.904 local terms energy: -57.793619 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -180.348955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.348955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.382251 (E_RNA) where: Base-Base interactions energy: -109.120 where: short stacking energy: -57.945 Base-Backbone interact. energy: 0.280 local terms energy: -71.541661 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -147.493601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.493601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.598391 (E_RNA) where: Base-Base interactions energy: -93.313 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.218 local terms energy: -54.066656 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -239.354881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.354881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.936373 (E_RNA) where: Base-Base interactions energy: -158.220 where: short stacking energy: -68.831 Base-Backbone interact. energy: -2.281 local terms energy: -79.435233 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -239.518443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.518443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.721029 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.014 local terms energy: -76.347085 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -217.442483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.442483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.647394 (E_RNA) where: Base-Base interactions energy: -143.696 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.238 local terms energy: -73.713672 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -220.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.394776 (E_RNA) where: Base-Base interactions energy: -141.221 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.012 local terms energy: -80.161537 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -220.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.980445 (E_RNA) where: Base-Base interactions energy: -143.064 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.836 local terms energy: -77.080288 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -208.592451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.592451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.778199 (E_RNA) where: Base-Base interactions energy: -136.680 where: short stacking energy: -57.478 Base-Backbone interact. energy: -0.078 local terms energy: -72.020285 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -178.686964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.686964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.843943 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -49.024 Base-Backbone interact. energy: -0.259 local terms energy: -70.894519 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -168.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.032453 (E_RNA) where: Base-Base interactions energy: -106.856 where: short stacking energy: -46.251 Base-Backbone interact. energy: -0.309 local terms energy: -61.867452 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -157.537109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.537109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.568092 (E_RNA) where: Base-Base interactions energy: -94.836 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.143 local terms energy: -62.588894 where: bonds (distance) C4'-P energy: -9.840 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -145.741536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.741536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.759128 (E_RNA) where: Base-Base interactions energy: -89.248 where: short stacking energy: -42.734 Base-Backbone interact. energy: -0.302 local terms energy: -56.209307 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -246.946081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.946081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.085480 (E_RNA) where: Base-Base interactions energy: -161.184 where: short stacking energy: -65.016 Base-Backbone interact. energy: -0.608 local terms energy: -85.293521 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -245.715188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.715188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.133815 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.032 local terms energy: -76.993172 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -220.737580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.122905 (E_RNA) where: Base-Base interactions energy: -152.161 where: short stacking energy: -69.925 Base-Backbone interact. energy: 3.383 local terms energy: -72.344825 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -229.634748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.634748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.952280 (E_RNA) where: Base-Base interactions energy: -161.983 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.001 local terms energy: -67.969060 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -212.996061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.996061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.013396 (E_RNA) where: Base-Base interactions energy: -135.568 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.250 local terms energy: -77.195887 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -202.202345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.202345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293863 (E_RNA) where: Base-Base interactions energy: -136.002 where: short stacking energy: -55.250 Base-Backbone interact. energy: -1.324 local terms energy: -64.968321 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -195.000859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.000859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.038954 (E_RNA) where: Base-Base interactions energy: -125.409 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.132 local terms energy: -69.497398 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -201.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.921619 (E_RNA) where: Base-Base interactions energy: -139.832 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.015 local terms energy: -62.074964 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -164.399480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.399480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.431102 (E_RNA) where: Base-Base interactions energy: -116.183 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.122 local terms energy: -48.126496 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -3.769 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -146.595958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.595958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.732762 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.098 local terms energy: -55.598428 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -236.614050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.825103 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -73.206 Base-Backbone interact. energy: -1.003 local terms energy: -79.625843 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -234.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.295421 (E_RNA) where: Base-Base interactions energy: -155.743 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.047 local terms energy: -79.505162 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -236.776936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.776936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.974882 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.184 local terms energy: -81.212322 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -240.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.991994 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.680 local terms energy: -83.571522 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -206.125962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.125962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138331 (E_RNA) where: Base-Base interactions energy: -137.047 where: short stacking energy: -68.802 Base-Backbone interact. energy: -1.407 local terms energy: -67.683556 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -176.058492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.058492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.130044 (E_RNA) where: Base-Base interactions energy: -113.189 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.032 local terms energy: -62.909642 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -209.704395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.704395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.501644 (E_RNA) where: Base-Base interactions energy: -146.372 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.111 local terms energy: -64.018720 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -16.332 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -167.433014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.433014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.493011 (E_RNA) where: Base-Base interactions energy: -101.069 where: short stacking energy: -50.944 Base-Backbone interact. energy: -0.395 local terms energy: -66.029408 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -183.942152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.942152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.211566 (E_RNA) where: Base-Base interactions energy: -119.163 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.245 local terms energy: -64.804456 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -170.617219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.617219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.812575 (E_RNA) where: Base-Base interactions energy: -104.380 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.190 local terms energy: -66.242295 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -245.807795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.807795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.948942 (E_RNA) where: Base-Base interactions energy: -163.850 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.217 local terms energy: -81.881912 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -244.844403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.844403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.971312 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -72.639 Base-Backbone interact. energy: -0.010 local terms energy: -79.334952 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -221.465887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.465887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.047097 (E_RNA) where: Base-Base interactions energy: -141.798 where: short stacking energy: -64.471 Base-Backbone interact. energy: -0.400 local terms energy: -79.849852 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -212.972248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.972248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.296739 (E_RNA) where: Base-Base interactions energy: -139.150 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.075 local terms energy: -74.071749 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -212.140643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.140643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.198619 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.165 local terms energy: -68.843237 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -188.572816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.572816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.851177 (E_RNA) where: Base-Base interactions energy: -118.430 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.769 local terms energy: -69.652136 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -184.486648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.486648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.608976 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.967 local terms energy: -69.109135 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -167.969016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.969016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.992614 (E_RNA) where: Base-Base interactions energy: -103.675 where: short stacking energy: -54.772 Base-Backbone interact. energy: 0.655 local terms energy: -64.973171 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -163.399797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.399797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.416729 (E_RNA) where: Base-Base interactions energy: -98.471 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.077 local terms energy: -64.868474 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -157.659650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.659650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.681132 (E_RNA) where: Base-Base interactions energy: -102.532 where: short stacking energy: -49.928 Base-Backbone interact. energy: -0.083 local terms energy: -55.065913 where: bonds (distance) C4'-P energy: -3.104 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -249.704395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.704395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.280268 (E_RNA) where: Base-Base interactions energy: -163.585 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.002 local terms energy: -86.693018 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -237.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.649799 (E_RNA) where: Base-Base interactions energy: -154.166 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.926 local terms energy: -82.557926 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -215.416010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.416010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.004062 (E_RNA) where: Base-Base interactions energy: -140.115 where: short stacking energy: -68.236 Base-Backbone interact. energy: -0.399 local terms energy: -75.489931 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -228.496462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.496462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.892024 (E_RNA) where: Base-Base interactions energy: -166.355 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.172 local terms energy: -62.365388 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -211.512701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.558387 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -64.841 Base-Backbone interact. energy: -1.088 local terms energy: -74.744291 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -195.843540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.843540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.863950 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -54.914 Base-Backbone interact. energy: -0.896 local terms energy: -75.139770 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -193.299096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.299096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.385588 (E_RNA) where: Base-Base interactions energy: -122.022 where: short stacking energy: -65.992 Base-Backbone interact. energy: -1.251 local terms energy: -70.112648 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -165.596476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.596476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.641583 (E_RNA) where: Base-Base interactions energy: -105.573 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.764 local terms energy: -59.304417 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -167.784499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.784499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.806393 (E_RNA) where: Base-Base interactions energy: -107.385 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.260 local terms energy: -60.161455 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -168.958110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.958110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.972342 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.036 local terms energy: -58.048414 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -242.981274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.981274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.127354 (E_RNA) where: Base-Base interactions energy: -165.320 where: short stacking energy: -66.026 Base-Backbone interact. energy: 0.218 local terms energy: -78.025787 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -239.981004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.981004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.185982 (E_RNA) where: Base-Base interactions energy: -159.740 where: short stacking energy: -70.230 Base-Backbone interact. energy: -0.001 local terms energy: -80.444764 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -235.686448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.755964 (E_RNA) where: Base-Base interactions energy: -155.752 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.106 local terms energy: -79.898333 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -198.283028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.283028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.286981 (E_RNA) where: Base-Base interactions energy: -125.694 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.012 local terms energy: -72.581459 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -214.164000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.164000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.633620 (E_RNA) where: Base-Base interactions energy: -148.323 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.253 local terms energy: -66.057615 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -205.287607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.287607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.402448 (E_RNA) where: Base-Base interactions energy: -125.811 where: short stacking energy: -68.330 Base-Backbone interact. energy: -0.042 local terms energy: -79.549326 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -194.211195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.211195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.263462 (E_RNA) where: Base-Base interactions energy: -125.232 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.077 local terms energy: -68.954976 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -167.282962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.282962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.330055 (E_RNA) where: Base-Base interactions energy: -101.327 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.204 local terms energy: -65.799309 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -146.521547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.521547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.570096 (E_RNA) where: Base-Base interactions energy: -93.165 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.024 local terms energy: -53.381606 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -151.853549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.853549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.872095 (E_RNA) where: Base-Base interactions energy: -95.157 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.425 local terms energy: -56.289936 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -251.055849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.055849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.175718 (E_RNA) where: Base-Base interactions energy: -169.661 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.100 local terms energy: -81.415304 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -231.074833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.074833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.254072 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -64.923 Base-Backbone interact. energy: -0.000 local terms energy: -74.905458 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -219.015643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038808 (E_RNA) where: Base-Base interactions energy: -145.164 where: short stacking energy: -74.969 Base-Backbone interact. energy: 3.597 local terms energy: -77.472068 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -220.886058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.886058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.484626 (E_RNA) where: Base-Base interactions energy: -142.106 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.159 local terms energy: -79.219506 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -194.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.993184 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.702 local terms energy: -75.960736 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -202.603767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.603767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.706670 (E_RNA) where: Base-Base interactions energy: -130.823 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.128 local terms energy: -71.755182 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -195.083424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.083424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.185445 (E_RNA) where: Base-Base interactions energy: -130.530 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.074 local terms energy: -64.581260 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -191.494533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.494533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.833490 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -52.643 Base-Backbone interact. energy: -0.102 local terms energy: -65.764577 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -175.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.190234 (E_RNA) where: Base-Base interactions energy: -110.785 where: short stacking energy: -51.836 Base-Backbone interact. energy: -0.732 local terms energy: -63.673793 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -157.895306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.895306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.898744 (E_RNA) where: Base-Base interactions energy: -96.763 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.188 local terms energy: -60.947563 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -241.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.663500 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.560 local terms energy: -83.241707 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -231.044836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.044836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044836 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -65.337 Base-Backbone interact. energy: -0.206 local terms energy: -73.194146 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -234.830216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.830216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.973262 (E_RNA) where: Base-Base interactions energy: -160.018 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.306 local terms energy: -74.649583 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -215.001077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.001077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.176808 (E_RNA) where: Base-Base interactions energy: -144.498 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.888 local terms energy: -69.790464 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -196.607039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.607039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.621803 (E_RNA) where: Base-Base interactions energy: -136.309 where: short stacking energy: -65.097 Base-Backbone interact. energy: 1.158 local terms energy: -61.470196 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -186.028329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.028329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.055141 (E_RNA) where: Base-Base interactions energy: -128.600 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.226 local terms energy: -57.228879 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -183.980321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.980321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.015899 (E_RNA) where: Base-Base interactions energy: -115.687 where: short stacking energy: -59.082 Base-Backbone interact. energy: -0.099 local terms energy: -68.229296 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -190.606646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.606646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.655330 (E_RNA) where: Base-Base interactions energy: -129.738 where: short stacking energy: -53.607 Base-Backbone interact. energy: -1.486 local terms energy: -59.430748 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -7.761 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -162.985526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.985526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.339407 (E_RNA) where: Base-Base interactions energy: -102.465 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.257 local terms energy: -60.617861 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -157.550979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.550979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.576238 (E_RNA) where: Base-Base interactions energy: -93.828 where: short stacking energy: -45.186 Base-Backbone interact. energy: -0.169 local terms energy: -63.579113 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -238.537862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.537862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.688007 (E_RNA) where: Base-Base interactions energy: -163.037 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.001 local terms energy: -75.649724 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -239.313511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.313511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.979099 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -65.579 Base-Backbone interact. energy: -0.111 local terms energy: -85.726847 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -19.543 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -233.643621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893991 (E_RNA) where: Base-Base interactions energy: -157.227 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.082 local terms energy: -76.585163 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -206.827649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.827649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.994011 (E_RNA) where: Base-Base interactions energy: -133.331 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.007 local terms energy: -73.656093 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -214.177425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.177425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.297662 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -62.259 Base-Backbone interact. energy: 0.880 local terms energy: -73.200606 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -205.990995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.990995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.000242 (E_RNA) where: Base-Base interactions energy: -130.917 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.675 local terms energy: -74.408339 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -174.645581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.923896 (E_RNA) where: Base-Base interactions energy: -111.657 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.253 local terms energy: -63.013306 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -177.798422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.798422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.844026 (E_RNA) where: Base-Base interactions energy: -104.382 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.658 local terms energy: -72.804131 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -168.288819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.288819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.540069 (E_RNA) where: Base-Base interactions energy: -110.815 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.903 local terms energy: -56.822083 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -7.276 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -137.460735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.460735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.874450 (E_RNA) where: Base-Base interactions energy: -84.272 where: short stacking energy: -41.660 Base-Backbone interact. energy: 0.952 local terms energy: -54.554137 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -249.644760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.644760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.789827 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.070 local terms energy: -85.413801 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -238.688443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.688443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.000311 (E_RNA) where: Base-Base interactions energy: -161.224 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.209 local terms energy: -77.567356 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -220.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.795570 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.184 local terms energy: -76.869385 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -223.151437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.151437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.216494 (E_RNA) where: Base-Base interactions energy: -149.774 where: short stacking energy: -62.654 Base-Backbone interact. energy: -0.028 local terms energy: -73.414320 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -208.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.673698 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.666 local terms energy: -72.812259 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -213.275022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.275022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.683981 (E_RNA) where: Base-Base interactions energy: -144.042 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.296 local terms energy: -69.345737 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -167.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.490415 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -48.559 Base-Backbone interact. energy: -0.053 local terms energy: -64.845578 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -169.284458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.284458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.308292 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.131 local terms energy: -58.705270 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -179.749857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.749857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.772455 (E_RNA) where: Base-Base interactions energy: -115.561 where: short stacking energy: -53.146 Base-Backbone interact. energy: -0.025 local terms energy: -64.186179 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -139.640414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.640414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.665152 (E_RNA) where: Base-Base interactions energy: -96.139 where: short stacking energy: -47.103 Base-Backbone interact. energy: -0.191 local terms energy: -43.334895 where: bonds (distance) C4'-P energy: -2.879 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -241.085550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.085550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.380841 (E_RNA) where: Base-Base interactions energy: -159.086 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.815 local terms energy: -81.479784 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -233.398373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.398373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.554653 (E_RNA) where: Base-Base interactions energy: -147.744 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.094 local terms energy: -85.716470 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -230.615502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.615502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.126094 (E_RNA) where: Base-Base interactions energy: -154.937 where: short stacking energy: -69.544 Base-Backbone interact. energy: 0.125 local terms energy: -76.314232 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -223.869248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.869248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098602 (E_RNA) where: Base-Base interactions energy: -151.363 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.735 local terms energy: -72.000759 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -218.944869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.944869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.264706 (E_RNA) where: Base-Base interactions energy: -145.517 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.554 local terms energy: -73.194456 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -208.661727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.661727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.782526 (E_RNA) where: Base-Base interactions energy: -138.724 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.148 local terms energy: -69.910366 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -164.910695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.910695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.155925 (E_RNA) where: Base-Base interactions energy: -105.247 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.199 local terms energy: -59.709447 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -166.338123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.824609 (E_RNA) where: Base-Base interactions energy: -112.405 where: short stacking energy: -55.973 Base-Backbone interact. energy: 0.228 local terms energy: -54.647395 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -172.440849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.440849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.440849 (E_RNA) where: Base-Base interactions energy: -110.234 where: short stacking energy: -48.447 Base-Backbone interact. energy: -0.104 local terms energy: -62.102733 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -155.734179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.734179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.739117 (E_RNA) where: Base-Base interactions energy: -93.836 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.039 local terms energy: -61.863583 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -240.123053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.123053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.303571 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.002 local terms energy: -80.411848 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -240.507577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.507577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.982235 (E_RNA) where: Base-Base interactions energy: -154.647 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.020 local terms energy: -86.314338 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -232.404914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.897191 (E_RNA) where: Base-Base interactions energy: -158.844 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.039 local terms energy: -74.013997 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -228.084529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.084529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.095919 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.085 local terms energy: -72.763786 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -194.092610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.092610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.102328 (E_RNA) where: Base-Base interactions energy: -120.529 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.746 local terms energy: -72.827741 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -194.092060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.092060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.329910 (E_RNA) where: Base-Base interactions energy: -123.609 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.329 local terms energy: -70.392314 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -181.463326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.463326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537173 (E_RNA) where: Base-Base interactions energy: -116.761 where: short stacking energy: -54.746 Base-Backbone interact. energy: -0.282 local terms energy: -64.493992 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -168.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.051321 (E_RNA) where: Base-Base interactions energy: -108.258 where: short stacking energy: -48.499 Base-Backbone interact. energy: 0.838 local terms energy: -60.631592 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -190.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.975875 (E_RNA) where: Base-Base interactions energy: -119.542 where: short stacking energy: -57.360 Base-Backbone interact. energy: -1.181 local terms energy: -70.252562 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -153.949993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.949993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.125799 (E_RNA) where: Base-Base interactions energy: -92.518 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.160 local terms energy: -61.448185 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -240.049213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.049213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.071392 (E_RNA) where: Base-Base interactions energy: -155.264 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.002 local terms energy: -84.804426 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -242.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.502582 (E_RNA) where: Base-Base interactions energy: -165.518 where: short stacking energy: -67.109 Base-Backbone interact. energy: -0.100 local terms energy: -76.883880 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -220.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.755147 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.064 local terms energy: -68.763236 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -229.569850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882979 (E_RNA) where: Base-Base interactions energy: -153.266 where: short stacking energy: -65.677 Base-Backbone interact. energy: 0.720 local terms energy: -77.337307 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -178.831525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.206896 (E_RNA) where: Base-Base interactions energy: -111.080 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.175 local terms energy: -67.951763 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -176.180090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.180090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.196110 (E_RNA) where: Base-Base interactions energy: -115.166 where: short stacking energy: -48.335 Base-Backbone interact. energy: -0.325 local terms energy: -60.704762 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -175.423066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.423066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.437719 (E_RNA) where: Base-Base interactions energy: -109.707 where: short stacking energy: -53.876 Base-Backbone interact. energy: 1.650 local terms energy: -67.381349 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -164.593219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.593219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.641255 (E_RNA) where: Base-Base interactions energy: -117.494 where: short stacking energy: -46.902 Base-Backbone interact. energy: 1.368 local terms energy: -48.515391 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -153.383081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.383081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.383081 (E_RNA) where: Base-Base interactions energy: -94.903 where: short stacking energy: -47.286 Base-Backbone interact. energy: 0.665 local terms energy: -59.144977 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -151.008599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.008599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.008599 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -45.174 Base-Backbone interact. energy: -0.013 local terms energy: -54.478546 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -231.414122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.414122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.687432 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -62.620 Base-Backbone interact. energy: -0.059 local terms energy: -81.505396 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -217.067486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.067486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.079019 (E_RNA) where: Base-Base interactions energy: -141.520 where: short stacking energy: -63.287 Base-Backbone interact. energy: -0.732 local terms energy: -74.827621 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -233.589364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.589364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873027 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.445 local terms energy: -74.299729 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -233.373312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.373312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.531038 (E_RNA) where: Base-Base interactions energy: -156.492 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.005 local terms energy: -77.033361 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -174.173874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.180492 (E_RNA) where: Base-Base interactions energy: -109.118 where: short stacking energy: -59.390 Base-Backbone interact. energy: 0.197 local terms energy: -65.259477 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -176.091547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.091547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.340511 (E_RNA) where: Base-Base interactions energy: -112.945 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.255 local terms energy: -63.140517 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -172.134500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.134500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.162322 (E_RNA) where: Base-Base interactions energy: -102.292 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.508 local terms energy: -69.362469 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -173.159442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.159442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.194263 (E_RNA) where: Base-Base interactions energy: -106.847 where: short stacking energy: -50.298 Base-Backbone interact. energy: 0.230 local terms energy: -66.576908 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -168.517206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.517206 (E_RNA) where: Base-Base interactions energy: -118.136 where: short stacking energy: -48.073 Base-Backbone interact. energy: 0.101 local terms energy: -50.482238 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -163.777336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.777336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.797826 (E_RNA) where: Base-Base interactions energy: -98.313 where: short stacking energy: -44.177 Base-Backbone interact. energy: -0.210 local terms energy: -65.274696 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -237.526396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.632798 (E_RNA) where: Base-Base interactions energy: -160.659 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.143 local terms energy: -76.831151 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -237.766449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.766449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.113637 (E_RNA) where: Base-Base interactions energy: -156.474 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.593 local terms energy: -81.046158 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -228.131262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.131262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.348075 (E_RNA) where: Base-Base interactions energy: -148.284 where: short stacking energy: -62.536 Base-Backbone interact. energy: -1.464 local terms energy: -78.600040 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -186.135991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.135991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.281725 (E_RNA) where: Base-Base interactions energy: -117.470 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.020 local terms energy: -68.792464 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -231.992021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.992021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.043630 (E_RNA) where: Base-Base interactions energy: -156.304 where: short stacking energy: -63.336 Base-Backbone interact. energy: -0.057 local terms energy: -75.681985 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -204.018607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.018607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022182 (E_RNA) where: Base-Base interactions energy: -134.075 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.125 local terms energy: -69.822660 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -165.174020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.174020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.266863 (E_RNA) where: Base-Base interactions energy: -108.736 where: short stacking energy: -47.438 Base-Backbone interact. energy: 0.050 local terms energy: -56.580995 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -185.356402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.356402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.515973 (E_RNA) where: Base-Base interactions energy: -112.296 where: short stacking energy: -56.274 Base-Backbone interact. energy: -0.519 local terms energy: -72.701033 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -155.269090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.301952 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -46.616 Base-Backbone interact. energy: -0.189 local terms energy: -57.594056 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -157.419695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.419695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.458136 (E_RNA) where: Base-Base interactions energy: -94.396 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.609 local terms energy: -62.453169 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -4.481 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -241.137273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.137273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.191903 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.220 local terms energy: -80.640331 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -228.329292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.329292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.685644 (E_RNA) where: Base-Base interactions energy: -145.158 where: short stacking energy: -69.326 Base-Backbone interact. energy: 1.141 local terms energy: -84.668428 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -212.011697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.011697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029077 (E_RNA) where: Base-Base interactions energy: -140.872 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.004 local terms energy: -71.153585 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -182.888474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.888474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.999238 (E_RNA) where: Base-Base interactions energy: -117.144 where: short stacking energy: -60.368 Base-Backbone interact. energy: -0.905 local terms energy: -64.949499 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -228.881453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.881453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.092587 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.001 local terms energy: -77.462818 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -199.293068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.293068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.303380 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.259 local terms energy: -78.427396 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -169.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.902681 (E_RNA) where: Base-Base interactions energy: -106.974 where: short stacking energy: -43.991 Base-Backbone interact. energy: -0.208 local terms energy: -62.720323 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -186.867666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.867666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.014920 (E_RNA) where: Base-Base interactions energy: -123.179 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.089 local terms energy: -63.746478 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -166.244770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.244770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.245038 (E_RNA) where: Base-Base interactions energy: -108.354 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.088 local terms energy: -57.803087 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -156.163316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.248925 (E_RNA) where: Base-Base interactions energy: -98.348 where: short stacking energy: -45.075 Base-Backbone interact. energy: 0.251 local terms energy: -58.151367 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -246.554382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.554382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.828125 (E_RNA) where: Base-Base interactions energy: -161.144 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.054 local terms energy: -85.630954 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -235.735227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.735227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.917715 (E_RNA) where: Base-Base interactions energy: -158.123 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.658 local terms energy: -77.136561 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -212.291919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.374360 (E_RNA) where: Base-Base interactions energy: -141.789 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.038 local terms energy: -70.547256 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -228.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.984476 (E_RNA) where: Base-Base interactions energy: -152.344 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.023 local terms energy: -76.618099 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -181.629987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.629987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.682415 (E_RNA) where: Base-Base interactions energy: -115.926 where: short stacking energy: -55.709 Base-Backbone interact. energy: -0.344 local terms energy: -65.412364 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -166.867995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.867995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.958547 (E_RNA) where: Base-Base interactions energy: -103.685 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.977 local terms energy: -62.296011 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -180.811411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.811411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.455699 (E_RNA) where: Base-Base interactions energy: -116.389 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.026 local terms energy: -65.041256 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -171.737989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.737989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.985268 (E_RNA) where: Base-Base interactions energy: -102.864 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.113 local terms energy: -69.008689 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -182.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.853002 (E_RNA) where: Base-Base interactions energy: -115.774 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.297 local terms energy: -66.782412 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -181.301083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.301083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.315262 (E_RNA) where: Base-Base interactions energy: -122.063 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.304 local terms energy: -58.947934 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -9.996 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -246.104575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.104575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.681292 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -75.693 Base-Backbone interact. energy: -0.002 local terms energy: -86.802379 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -244.752302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.752302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.002906 (E_RNA) where: Base-Base interactions energy: -158.768 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.160 local terms energy: -86.075285 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -234.795136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.795136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098576 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.932 local terms energy: -65.794559 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -226.182549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.182549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933436 (E_RNA) where: Base-Base interactions energy: -152.639 where: short stacking energy: -72.132 Base-Backbone interact. energy: -0.957 local terms energy: -73.336877 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.751 (S_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: 96 Temperature: 1.100000 Total energy: -201.975291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.975291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.031645 (E_RNA) where: Base-Base interactions energy: -127.980 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.204 local terms energy: -73.847679 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -186.863779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.863779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.896366 (E_RNA) where: Base-Base interactions energy: -119.555 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.352 local terms energy: -66.989398 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -186.470170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.470170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.516106 (E_RNA) where: Base-Base interactions energy: -122.695 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.026 local terms energy: -63.794899 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -189.626102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.626102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.792539 (E_RNA) where: Base-Base interactions energy: -123.527 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.257 local terms energy: -66.008260 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -157.125558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.125558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.241078 (E_RNA) where: Base-Base interactions energy: -92.507 where: short stacking energy: -42.137 Base-Backbone interact. energy: -0.626 local terms energy: -64.107483 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -173.691104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.691104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.953151 (E_RNA) where: Base-Base interactions energy: -107.083 where: short stacking energy: -49.603 Base-Backbone interact. energy: -0.125 local terms energy: -66.744933 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -245.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.284100 (E_RNA) where: Base-Base interactions energy: -161.041 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.615 local terms energy: -83.628390 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -245.161289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249753 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.163 local terms energy: -81.670025 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -236.087544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.087544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.312962 (E_RNA) where: Base-Base interactions energy: -151.653 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.615 local terms energy: -84.045445 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -219.220919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.220919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352521 (E_RNA) where: Base-Base interactions energy: -139.352 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.068 local terms energy: -79.932272 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -216.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.398391 (E_RNA) where: Base-Base interactions energy: -142.823 where: short stacking energy: -56.294 Base-Backbone interact. energy: -0.418 local terms energy: -73.157839 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -191.356802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.356802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.399130 (E_RNA) where: Base-Base interactions energy: -124.432 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.024 local terms energy: -66.943789 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -195.889394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.889394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.096793 (E_RNA) where: Base-Base interactions energy: -129.869 where: short stacking energy: -57.511 Base-Backbone interact. energy: -0.121 local terms energy: -66.106646 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -181.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.340270 (E_RNA) where: Base-Base interactions energy: -120.773 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.288 local terms energy: -60.278685 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -153.776692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.776692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.002625 (E_RNA) where: Base-Base interactions energy: -92.717 where: short stacking energy: -38.089 Base-Backbone interact. energy: -0.104 local terms energy: -61.181471 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -150.986832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.986832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.134108 (E_RNA) where: Base-Base interactions energy: -98.887 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.232 local terms energy: -52.015004 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -4.466 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -240.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.497968 (E_RNA) where: Base-Base interactions energy: -159.396 where: short stacking energy: -69.065 Base-Backbone interact. energy: 0.082 local terms energy: -81.184323 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -242.478570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.478570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.876594 (E_RNA) where: Base-Base interactions energy: -161.551 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.808 local terms energy: -80.517669 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -221.840471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.840471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.868795 (E_RNA) where: Base-Base interactions energy: -145.153 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.690 local terms energy: -76.025933 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -240.222407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.222407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649836 (E_RNA) where: Base-Base interactions energy: -157.580 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.396 local terms energy: -82.673417 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -234.617081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.077808 (E_RNA) where: Base-Base interactions energy: -160.040 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.118 local terms energy: -74.919667 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -193.240364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.240364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.599558 (E_RNA) where: Base-Base interactions energy: -115.267 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.434 local terms energy: -77.898424 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -199.264903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.264903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.657580 (E_RNA) where: Base-Base interactions energy: -137.350 where: short stacking energy: -66.581 Base-Backbone interact. energy: -0.210 local terms energy: -62.097020 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -183.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.283057 (E_RNA) where: Base-Base interactions energy: -121.674 where: short stacking energy: -55.116 Base-Backbone interact. energy: -0.897 local terms energy: -60.712197 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -155.442572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.442572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.622380 (E_RNA) where: Base-Base interactions energy: -90.962 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.873 local terms energy: -63.786965 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -173.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.669233 (E_RNA) where: Base-Base interactions energy: -105.239 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.332 local terms energy: -68.098543 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -236.645316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.645316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015158 (E_RNA) where: Base-Base interactions energy: -155.809 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.060 local terms energy: -81.146116 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -237.846802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.262419 (E_RNA) where: Base-Base interactions energy: -157.897 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.051 local terms energy: -80.314652 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -230.186633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.186633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.490125 (E_RNA) where: Base-Base interactions energy: -163.684 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.497 local terms energy: -66.309093 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -232.102364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.102364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111743 (E_RNA) where: Base-Base interactions energy: -154.269 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.047 local terms energy: -77.795036 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -228.067137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.067137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.518870 (E_RNA) where: Base-Base interactions energy: -156.929 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.082 local terms energy: -71.507297 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -210.040246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.040246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.482225 (E_RNA) where: Base-Base interactions energy: -138.709 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.025 local terms energy: -71.747938 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -219.708098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.708098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.773552 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -61.958 Base-Backbone interact. energy: -0.346 local terms energy: -68.114510 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -172.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.747785 (E_RNA) where: Base-Base interactions energy: -108.621 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.007 local terms energy: -64.120274 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -185.113005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.113005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129002 (E_RNA) where: Base-Base interactions energy: -119.028 where: short stacking energy: -57.676 Base-Backbone interact. energy: 2.003 local terms energy: -68.104870 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -155.677395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.677395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.884530 (E_RNA) where: Base-Base interactions energy: -103.503 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.229 local terms energy: -52.152911 where: bonds (distance) C4'-P energy: -4.924 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -254.217934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.217934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.308977 (E_RNA) where: Base-Base interactions energy: -174.871 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.027 local terms energy: -79.410835 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -237.371853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.371853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.644848 (E_RNA) where: Base-Base interactions energy: -158.224 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.290 local terms energy: -79.130851 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -226.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.573636 (E_RNA) where: Base-Base interactions energy: -155.317 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.084 local terms energy: -71.172501 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -230.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.113057 (E_RNA) where: Base-Base interactions energy: -157.928 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.903 local terms energy: -72.282013 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -198.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.574787 (E_RNA) where: Base-Base interactions energy: -125.568 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.218 local terms energy: -72.788550 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -202.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.807998 (E_RNA) where: Base-Base interactions energy: -136.490 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.148 local terms energy: -66.170262 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -2.040 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -218.634587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.634587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.104021 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.807 local terms energy: -80.333076 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -186.327682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.327682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.327682 (E_RNA) where: Base-Base interactions energy: -124.577 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.048 local terms energy: -61.702193 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -192.043644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.043644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092871 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -53.555 Base-Backbone interact. energy: 0.123 local terms energy: -62.241046 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -139.171427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.272083 (E_RNA) where: Base-Base interactions energy: -83.925 where: short stacking energy: -39.797 Base-Backbone interact. energy: 0.463 local terms energy: -55.809392 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -241.861457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.861457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.994743 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.008 local terms energy: -73.684274 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -241.489340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.489340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.734186 (E_RNA) where: Base-Base interactions energy: -163.910 where: short stacking energy: -74.352 Base-Backbone interact. energy: -2.340 local terms energy: -75.483878 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -230.914535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.949233 (E_RNA) where: Base-Base interactions energy: -150.669 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.058 local terms energy: -80.221454 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -207.191461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.191461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.568530 (E_RNA) where: Base-Base interactions energy: -141.094 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.228 local terms energy: -66.246197 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -213.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.814972 (E_RNA) where: Base-Base interactions energy: -140.776 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.242 local terms energy: -72.797497 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -190.321817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.321817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.321912 (E_RNA) where: Base-Base interactions energy: -122.578 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.539 local terms energy: -67.204374 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -199.609345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820189 (E_RNA) where: Base-Base interactions energy: -129.996 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.082 local terms energy: -69.742663 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -183.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.993767 (E_RNA) where: Base-Base interactions energy: -119.838 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.506 local terms energy: -63.649443 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -162.402388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.402388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.463989 (E_RNA) where: Base-Base interactions energy: -105.337 where: short stacking energy: -49.374 Base-Backbone interact. energy: 0.461 local terms energy: -57.587661 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -148.937235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.115915 (E_RNA) where: Base-Base interactions energy: -92.493 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.204 local terms energy: -56.419210 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -237.777826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.777826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.780357 (E_RNA) where: Base-Base interactions energy: -155.720 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.497 local terms energy: -81.563017 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -244.900156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.900156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.155414 (E_RNA) where: Base-Base interactions energy: -166.382 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.081 local terms energy: -78.691887 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -235.151329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.151329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.247190 (E_RNA) where: Base-Base interactions energy: -154.484 where: short stacking energy: -67.469 Base-Backbone interact. energy: 0.333 local terms energy: -81.095998 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -228.110555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.110555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.137884 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.085 local terms energy: -72.153525 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -196.091965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.091965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.184709 (E_RNA) where: Base-Base interactions energy: -123.189 where: short stacking energy: -54.768 Base-Backbone interact. energy: -1.486 local terms energy: -71.509323 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -195.318589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.335808 (E_RNA) where: Base-Base interactions energy: -125.642 where: short stacking energy: -63.211 Base-Backbone interact. energy: -0.020 local terms energy: -69.673199 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -165.011035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.011035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.016008 (E_RNA) where: Base-Base interactions energy: -108.626 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.160 local terms energy: -56.229671 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -185.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.861024 (E_RNA) where: Base-Base interactions energy: -116.622 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.168 local terms energy: -69.071153 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -172.036868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.036868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.061312 (E_RNA) where: Base-Base interactions energy: -109.885 where: short stacking energy: -46.465 Base-Backbone interact. energy: 0.423 local terms energy: -62.599676 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -164.190590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.190590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.389921 (E_RNA) where: Base-Base interactions energy: -106.722 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.082 local terms energy: -57.585912 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -244.721235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.721235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249572 (E_RNA) where: Base-Base interactions energy: -162.466 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.006 local terms energy: -82.777632 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -242.818565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.818565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.092831 (E_RNA) where: Base-Base interactions energy: -164.452 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.026 local terms energy: -78.614484 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -234.281035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.281035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500771 (E_RNA) where: Base-Base interactions energy: -167.329 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.119 local terms energy: -67.052939 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -218.408311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.408311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.447258 (E_RNA) where: Base-Base interactions energy: -138.999 where: short stacking energy: -75.281 Base-Backbone interact. energy: -1.959 local terms energy: -77.488744 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -189.709705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.709705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.721398 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -50.099 Base-Backbone interact. energy: -0.287 local terms energy: -69.949037 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -203.213307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.213307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.659537 (E_RNA) where: Base-Base interactions energy: -139.832 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.106 local terms energy: -63.721517 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -6.478 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.446 (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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -174.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.002728 (E_RNA) where: Base-Base interactions energy: -108.981 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.348 local terms energy: -65.672923 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -185.055747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.055747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.863813 (E_RNA) where: Base-Base interactions energy: -127.736 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.567 local terms energy: -57.560962 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -176.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.710547 (E_RNA) where: Base-Base interactions energy: -118.179 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.085 local terms energy: -58.446749 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -159.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.412582 (E_RNA) where: Base-Base interactions energy: -95.158 where: short stacking energy: -47.935 Base-Backbone interact. energy: -0.109 local terms energy: -64.145248 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -246.148251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.148251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.401867 (E_RNA) where: Base-Base interactions energy: -163.852 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.001 local terms energy: -82.549315 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -243.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.063882 (E_RNA) where: Base-Base interactions energy: -158.097 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.154 local terms energy: -85.811946 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -242.417935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.417935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.822459 (E_RNA) where: Base-Base interactions energy: -164.548 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.092 local terms energy: -78.182796 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -209.184176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.184176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.192836 (E_RNA) where: Base-Base interactions energy: -137.956 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.331 local terms energy: -70.906596 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -208.334198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.640810 (E_RNA) where: Base-Base interactions energy: -129.734 where: short stacking energy: -62.709 Base-Backbone interact. energy: -0.130 local terms energy: -78.776711 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -200.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.665860 (E_RNA) where: Base-Base interactions energy: -126.975 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.001 local terms energy: -73.689537 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -190.603493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.603493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.833049 (E_RNA) where: Base-Base interactions energy: -126.415 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.107 local terms energy: -64.310722 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -180.385726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.385726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.385726 (E_RNA) where: Base-Base interactions energy: -115.218 where: short stacking energy: -50.205 Base-Backbone interact. energy: -0.191 local terms energy: -64.976806 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -158.094322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.094322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.094322 (E_RNA) where: Base-Base interactions energy: -99.175 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.189 local terms energy: -58.730200 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -2.195 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -155.972341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.972341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004447 (E_RNA) where: Base-Base interactions energy: -93.814 where: short stacking energy: -38.864 Base-Backbone interact. energy: -0.190 local terms energy: -62.001055 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -237.479523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.479523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.876100 (E_RNA) where: Base-Base interactions energy: -164.879 where: short stacking energy: -74.137 Base-Backbone interact. energy: 0.421 local terms energy: -73.418349 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -237.284634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.284634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.586956 (E_RNA) where: Base-Base interactions energy: -156.823 where: short stacking energy: -72.932 Base-Backbone interact. energy: -0.145 local terms energy: -80.619825 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -238.723307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.723307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.019946 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -71.065 Base-Backbone interact. energy: -1.315 local terms energy: -77.669030 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -230.430675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.430675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.792658 (E_RNA) where: Base-Base interactions energy: -156.592 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.981 local terms energy: -73.220387 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -193.926729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.926729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.963439 (E_RNA) where: Base-Base interactions energy: -117.904 where: short stacking energy: -48.980 Base-Backbone interact. energy: -0.127 local terms energy: -75.932328 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -214.554144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147425 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.009 local terms energy: -67.896497 where: bonds (distance) C4'-P energy: -6.215 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -190.015460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.024653 (E_RNA) where: Base-Base interactions energy: -123.392 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.070 local terms energy: -66.562762 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -173.325144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.325144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.478788 (E_RNA) where: Base-Base interactions energy: -115.366 where: short stacking energy: -51.341 Base-Backbone interact. energy: 0.522 local terms energy: -58.635390 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -153.028164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.769100 (E_RNA) where: Base-Base interactions energy: -100.304 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.439 local terms energy: -53.026621 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -151.852073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.852073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.039295 (E_RNA) where: Base-Base interactions energy: -102.092 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.451 local terms energy: -49.496090 where: bonds (distance) C4'-P energy: -9.862 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -243.458517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.458517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.650718 (E_RNA) where: Base-Base interactions energy: -159.222 where: short stacking energy: -66.932 Base-Backbone interact. energy: -1.752 local terms energy: -82.676977 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -238.088171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.088171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.524260 (E_RNA) where: Base-Base interactions energy: -159.394 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.003 local terms energy: -79.127670 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -235.577899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.872087 (E_RNA) where: Base-Base interactions energy: -160.715 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.006 local terms energy: -75.151105 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -217.718689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.718689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.126879 (E_RNA) where: Base-Base interactions energy: -144.603 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.133 local terms energy: -73.390956 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -216.016451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.016451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.412505 (E_RNA) where: Base-Base interactions energy: -139.970 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.723 local terms energy: -75.719612 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -189.664447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.664447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.707367 (E_RNA) where: Base-Base interactions energy: -124.653 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.239 local terms energy: -64.815179 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -173.854713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.043186 (E_RNA) where: Base-Base interactions energy: -106.012 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.050 local terms energy: -67.980838 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -172.350265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.350265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.434971 (E_RNA) where: Base-Base interactions energy: -115.353 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.164 local terms energy: -56.918037 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -173.805115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.805115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.890385 (E_RNA) where: Base-Base interactions energy: -111.487 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.556 local terms energy: -61.847286 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -154.347028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.347028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.716103 (E_RNA) where: Base-Base interactions energy: -91.914 where: short stacking energy: -38.775 Base-Backbone interact. energy: -0.163 local terms energy: -62.639604 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -240.314172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.545634 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.000 local terms energy: -82.188374 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -219.095512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.130721 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -64.203 Base-Backbone interact. energy: -0.256 local terms energy: -84.537593 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -236.082881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.082881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570869 (E_RNA) where: Base-Base interactions energy: -158.989 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.048 local terms energy: -77.533404 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -214.915998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.915998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.031757 (E_RNA) where: Base-Base interactions energy: -147.258 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.001 local terms energy: -67.773601 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -205.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.871130 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.213 local terms energy: -63.555084 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -198.656096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.656096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.808873 (E_RNA) where: Base-Base interactions energy: -130.714 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.047 local terms energy: -68.047908 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -156.785073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.785073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.966714 (E_RNA) where: Base-Base interactions energy: -94.366 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.320 local terms energy: -62.280926 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -158.727355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.727355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.780263 (E_RNA) where: Base-Base interactions energy: -101.301 where: short stacking energy: -43.920 Base-Backbone interact. energy: -0.104 local terms energy: -57.375215 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -183.501134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.501134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.627710 (E_RNA) where: Base-Base interactions energy: -115.163 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.040 local terms energy: -68.424006 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -166.144053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.144053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.434721 (E_RNA) where: Base-Base interactions energy: -99.775 where: short stacking energy: -48.516 Base-Backbone interact. energy: -0.420 local terms energy: -66.239706 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -243.615669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.615669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.784764 (E_RNA) where: Base-Base interactions energy: -164.069 where: short stacking energy: -76.107 Base-Backbone interact. energy: -0.290 local terms energy: -79.426618 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -233.113878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.113878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.127979 (E_RNA) where: Base-Base interactions energy: -153.851 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.201 local terms energy: -79.075438 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -240.929246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.929246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.474775 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.057 local terms energy: -84.986313 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -223.805834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.805834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.827053 (E_RNA) where: Base-Base interactions energy: -140.698 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.000 local terms energy: -83.128214 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -198.747409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.791026 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -57.735 Base-Backbone interact. energy: 0.229 local terms energy: -72.659184 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -203.494078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.494078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.620657 (E_RNA) where: Base-Base interactions energy: -131.347 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.170 local terms energy: -72.103289 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -188.923387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.923387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.993892 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.100 local terms energy: -61.611722 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -189.667367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.667367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770584 (E_RNA) where: Base-Base interactions energy: -119.708 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.003 local terms energy: -70.059346 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -1.779 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -173.191799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.191799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.231660 (E_RNA) where: Base-Base interactions energy: -104.729 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.299 local terms energy: -68.203487 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -174.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.639860 (E_RNA) where: Base-Base interactions energy: -113.511 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.439 local terms energy: -60.689894 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: 0.534 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -248.941297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.941297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.254500 (E_RNA) where: Base-Base interactions energy: -169.416 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.090 local terms energy: -79.748285 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -238.043278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.043278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.388903 (E_RNA) where: Base-Base interactions energy: -159.656 where: short stacking energy: -71.004 Base-Backbone interact. energy: -0.361 local terms energy: -78.371544 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -234.587600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.609018 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -68.988 Base-Backbone interact. energy: 1.523 local terms energy: -77.777486 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -201.740948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.740948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.883802 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -63.362 Base-Backbone interact. energy: 0.895 local terms energy: -75.428290 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -214.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.231276 (E_RNA) where: Base-Base interactions energy: -134.937 where: short stacking energy: -67.455 Base-Backbone interact. energy: 0.862 local terms energy: -80.156108 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -219.891435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.891435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.091810 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.002 local terms energy: -76.958167 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -193.982838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.982838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.998845 (E_RNA) where: Base-Base interactions energy: -124.100 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.065 local terms energy: -69.833464 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -163.498970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.498970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.002026 (E_RNA) where: Base-Base interactions energy: -96.617 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.690 local terms energy: -66.695040 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -169.917905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.917905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.969236 (E_RNA) where: Base-Base interactions energy: -105.831 where: short stacking energy: -50.911 Base-Backbone interact. energy: -0.271 local terms energy: -63.867252 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -152.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.484156 (E_RNA) where: Base-Base interactions energy: -94.326 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.129 local terms energy: -58.028450 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -244.624394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.624394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.019728 (E_RNA) where: Base-Base interactions energy: -159.202 where: short stacking energy: -72.726 Base-Backbone interact. energy: -0.229 local terms energy: -85.589163 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -235.737244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.737244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.759006 (E_RNA) where: Base-Base interactions energy: -157.809 where: short stacking energy: -67.009 Base-Backbone interact. energy: -0.098 local terms energy: -77.852356 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -239.598642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.950700 (E_RNA) where: Base-Base interactions energy: -165.675 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.083 local terms energy: -74.192676 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -210.919558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.919558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.944289 (E_RNA) where: Base-Base interactions energy: -132.555 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.250 local terms energy: -78.139190 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -200.475339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.475339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.488161 (E_RNA) where: Base-Base interactions energy: -127.377 where: short stacking energy: -62.659 Base-Backbone interact. energy: -0.044 local terms energy: -73.067176 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -202.873262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.168399 (E_RNA) where: Base-Base interactions energy: -131.265 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.018 local terms energy: -71.884755 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -183.649250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.649250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.688351 (E_RNA) where: Base-Base interactions energy: -114.641 where: short stacking energy: -53.713 Base-Backbone interact. energy: 0.125 local terms energy: -69.173143 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -181.395635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.395635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.462211 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -51.428 Base-Backbone interact. energy: -0.029 local terms energy: -57.532404 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -9.822 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -161.086962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.086962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.207115 (E_RNA) where: Base-Base interactions energy: -97.322 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.061 local terms energy: -63.824017 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -171.806470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.806470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.817753 (E_RNA) where: Base-Base interactions energy: -124.424 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.063 local terms energy: -47.331358 where: bonds (distance) C4'-P energy: -8.769 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -241.882278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.882278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.142684 (E_RNA) where: Base-Base interactions energy: -169.661 where: short stacking energy: -70.899 Base-Backbone interact. energy: -0.393 local terms energy: -72.089151 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -225.842483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.842483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.842483 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.062 local terms energy: -78.854543 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -236.569888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.569888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.693209 (E_RNA) where: Base-Base interactions energy: -156.990 where: short stacking energy: -65.388 Base-Backbone interact. energy: -0.887 local terms energy: -78.815860 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -210.659661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.659661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.709318 (E_RNA) where: Base-Base interactions energy: -136.721 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.026 local terms energy: -73.962462 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -203.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694228 (E_RNA) where: Base-Base interactions energy: -130.851 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.856 local terms energy: -71.987327 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -208.069729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.069729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.121698 (E_RNA) where: Base-Base interactions energy: -134.047 where: short stacking energy: -60.537 Base-Backbone interact. energy: -1.218 local terms energy: -72.856003 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -193.525810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.525810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.525810 (E_RNA) where: Base-Base interactions energy: -136.736 where: short stacking energy: -63.648 Base-Backbone interact. energy: 0.641 local terms energy: -57.431610 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -157.582849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.582849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.987122 (E_RNA) where: Base-Base interactions energy: -101.719 where: short stacking energy: -48.333 Base-Backbone interact. energy: -1.005 local terms energy: -55.262459 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -184.685151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.685151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.806954 (E_RNA) where: Base-Base interactions energy: -116.003 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.137 local terms energy: -68.666432 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -145.218939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.218939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.362564 (E_RNA) where: Base-Base interactions energy: -85.600 where: short stacking energy: -34.685 Base-Backbone interact. energy: -0.076 local terms energy: -59.686717 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -249.180012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.500143 (E_RNA) where: Base-Base interactions energy: -165.146 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.516 local terms energy: -83.838408 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -224.814873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.814873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.145794 (E_RNA) where: Base-Base interactions energy: -150.765 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.269 local terms energy: -74.111534 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -230.466296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.466296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.558857 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.064 local terms energy: -80.735030 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -237.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.167638 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -75.321 Base-Backbone interact. energy: 0.178 local terms energy: -79.532091 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -212.940846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.940846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.966993 (E_RNA) where: Base-Base interactions energy: -136.822 where: short stacking energy: -68.063 Base-Backbone interact. energy: 0.093 local terms energy: -76.237454 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -189.585239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.585239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.624820 (E_RNA) where: Base-Base interactions energy: -116.932 where: short stacking energy: -48.785 Base-Backbone interact. energy: -0.018 local terms energy: -72.674522 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -204.689372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.689372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.689372 (E_RNA) where: Base-Base interactions energy: -127.167 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.601 local terms energy: -76.921224 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -180.429666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.429666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746567 (E_RNA) where: Base-Base interactions energy: -120.934 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.304 local terms energy: -59.508256 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -157.050014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.050014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.111857 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -43.935 Base-Backbone interact. energy: 0.157 local terms energy: -54.917941 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -161.351000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.351000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.351000 (E_RNA) where: Base-Base interactions energy: -111.325 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.100 local terms energy: -49.925789 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -243.027434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.027434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.206151 (E_RNA) where: Base-Base interactions energy: -163.058 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.102 local terms energy: -80.046565 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -236.593412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.593412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.536087 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.202 local terms energy: -81.131022 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -226.200783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.200783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.497904 (E_RNA) where: Base-Base interactions energy: -155.473 where: short stacking energy: -67.437 Base-Backbone interact. energy: -0.005 local terms energy: -71.019941 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -223.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.534003 (E_RNA) where: Base-Base interactions energy: -146.351 where: short stacking energy: -64.270 Base-Backbone interact. energy: -0.192 local terms energy: -76.991299 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -196.310309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.310309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.897364 (E_RNA) where: Base-Base interactions energy: -127.334 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.054 local terms energy: -69.509885 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -194.216288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.216288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.355765 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.030 local terms energy: -63.732173 where: bonds (distance) C4'-P energy: -9.228 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -190.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.366385 (E_RNA) where: Base-Base interactions energy: -120.557 where: short stacking energy: -56.179 Base-Backbone interact. energy: -0.353 local terms energy: -70.456701 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -17.760 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -196.203147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.203147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.699459 (E_RNA) where: Base-Base interactions energy: -130.651 where: short stacking energy: -56.497 Base-Backbone interact. energy: -0.127 local terms energy: -65.921122 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.496 (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: 113 Temperature: 1.300000 Total energy: -177.522672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.522672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.567712 (E_RNA) where: Base-Base interactions energy: -114.756 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.657 local terms energy: -62.155230 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -172.922975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.922975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.122582 (E_RNA) where: Base-Base interactions energy: -115.626 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.290 local terms energy: -57.206233 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -243.023831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.023831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.521708 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.953 local terms energy: -83.556133 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -237.269566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.269566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.521073 (E_RNA) where: Base-Base interactions energy: -159.859 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.142 local terms energy: -77.520169 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -228.895926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.895926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.037612 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.097 local terms energy: -73.691914 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -221.398049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083521 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.656 local terms energy: -70.963939 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.685 (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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -223.465387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.465387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.889701 (E_RNA) where: Base-Base interactions energy: -154.953 where: short stacking energy: -64.603 Base-Backbone interact. energy: -0.102 local terms energy: -68.834617 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -3.454 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -202.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.467866 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.005 local terms energy: -75.607319 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -204.187699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.187699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.539023 (E_RNA) where: Base-Base interactions energy: -129.921 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.031 local terms energy: -74.586469 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -181.653841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.653841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.694396 (E_RNA) where: Base-Base interactions energy: -118.617 where: short stacking energy: -64.803 Base-Backbone interact. energy: 2.025 local terms energy: -65.101640 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -191.915904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.915904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.086186 (E_RNA) where: Base-Base interactions energy: -131.896 where: short stacking energy: -56.475 Base-Backbone interact. energy: 0.184 local terms energy: -60.374697 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -151.608518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.608518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.655767 (E_RNA) where: Base-Base interactions energy: -84.177 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.343 local terms energy: -67.136260 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -247.643544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.686367 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.281 local terms energy: -81.797739 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -227.035719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.035719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.427667 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -70.110 Base-Backbone interact. energy: -0.368 local terms energy: -73.398492 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -233.895106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.512984 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.011 local terms energy: -77.064328 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -239.243030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.743507 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.031 local terms energy: -77.694374 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -194.529912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.529912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.034805 (E_RNA) where: Base-Base interactions energy: -127.429 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.138 local terms energy: -67.468050 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -207.484476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.484476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.648008 (E_RNA) where: Base-Base interactions energy: -141.112 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.009 local terms energy: -66.527403 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -202.779365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.779365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.297422 (E_RNA) where: Base-Base interactions energy: -133.402 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.993 local terms energy: -68.902016 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -165.717805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.717805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.908057 (E_RNA) where: Base-Base interactions energy: -92.479 where: short stacking energy: -44.361 Base-Backbone interact. energy: -0.173 local terms energy: -73.255483 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -179.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.250725 (E_RNA) where: Base-Base interactions energy: -112.819 where: short stacking energy: -59.619 Base-Backbone interact. energy: -0.335 local terms energy: -67.096696 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -154.531247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.531247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.765758 (E_RNA) where: Base-Base interactions energy: -96.679 where: short stacking energy: -44.788 Base-Backbone interact. energy: 0.622 local terms energy: -58.708519 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -241.498941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.498941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115206 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.315 local terms energy: -81.922111 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -247.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.355601 (E_RNA) where: Base-Base interactions energy: -166.567 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.980 local terms energy: -79.808505 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -234.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.185511 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -72.976 Base-Backbone interact. energy: -0.305 local terms energy: -82.429817 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -218.627457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.636037 (E_RNA) where: Base-Base interactions energy: -135.475 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.005 local terms energy: -83.155825 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -184.101241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.101241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.101241 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.112 local terms energy: -57.821092 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -189.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.041981 (E_RNA) where: Base-Base interactions energy: -124.282 where: short stacking energy: -59.736 Base-Backbone interact. energy: 2.141 local terms energy: -66.900884 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -196.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.449018 (E_RNA) where: Base-Base interactions energy: -126.754 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.150 local terms energy: -69.544704 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -204.951131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.951131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.563234 (E_RNA) where: Base-Base interactions energy: -129.567 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.030 local terms energy: -75.966487 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.612 (S_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: 116 Temperature: 1.300000 Total energy: -189.993230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.993230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.416635 (E_RNA) where: Base-Base interactions energy: -129.804 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.249 local terms energy: -60.363327 where: bonds (distance) C4'-P energy: -6.415 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -159.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.187015 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -43.559 Base-Backbone interact. energy: -0.141 local terms energy: -62.569800 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -242.224430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.224430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.101339 (E_RNA) where: Base-Base interactions energy: -158.171 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.462 local terms energy: -84.468099 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -231.052891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.052891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.073482 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.001 local terms energy: -83.249000 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -237.738770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.738770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.300986 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.709 local terms energy: -80.539397 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -220.650055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.650055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968994 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -61.741 Base-Backbone interact. energy: -0.726 local terms energy: -74.921992 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -185.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954863 (E_RNA) where: Base-Base interactions energy: -114.268 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.197 local terms energy: -71.490407 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -202.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.331418 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.101 local terms energy: -71.388252 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -175.034761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.034761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.162761 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -50.542 Base-Backbone interact. energy: -0.747 local terms energy: -72.445348 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -178.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.959633 (E_RNA) where: Base-Base interactions energy: -110.306 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.017 local terms energy: -68.636497 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -172.651366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.651366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.776846 (E_RNA) where: Base-Base interactions energy: -112.669 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.231 local terms energy: -59.876417 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -156.317909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.317909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.317909 (E_RNA) where: Base-Base interactions energy: -97.305 where: short stacking energy: -44.620 Base-Backbone interact. energy: 0.373 local terms energy: -59.385658 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -245.567721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.567721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.028172 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.161 local terms energy: -79.975733 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -235.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527220 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -61.452 Base-Backbone interact. energy: -0.010 local terms energy: -78.946761 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -231.958380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.958380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.335787 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.051 local terms energy: -70.444169 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -220.460165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.460165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.755623 (E_RNA) where: Base-Base interactions energy: -142.194 where: short stacking energy: -64.368 Base-Backbone interact. energy: 0.627 local terms energy: -79.188279 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -229.650878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.650878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.887133 (E_RNA) where: Base-Base interactions energy: -151.215 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.746 local terms energy: -77.925808 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -214.105655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.105655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160876 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -62.798 Base-Backbone interact. energy: -0.097 local terms energy: -75.288998 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -199.631754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.335097 (E_RNA) where: Base-Base interactions energy: -127.528 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.001 local terms energy: -72.805818 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.703 (S_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: 118 Temperature: 1.250000 Total energy: -179.437919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.437919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.457720 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.079 local terms energy: -55.028498 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -145.044780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.044780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.185223 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.221 local terms energy: -62.785970 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -167.299656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.299656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.299656 (E_RNA) where: Base-Base interactions energy: -118.956 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.580 local terms energy: -47.764030 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -8.585 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -244.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.849214 (E_RNA) where: Base-Base interactions energy: -160.564 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.077 local terms energy: -84.208085 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -236.595387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.595387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.251396 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -68.669 Base-Backbone interact. energy: -0.140 local terms energy: -75.610706 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.656 (S_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: -236.926168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.926168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.085789 (E_RNA) where: Base-Base interactions energy: -166.199 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.385 local terms energy: -70.501481 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -228.571698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.571698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605595 (E_RNA) where: Base-Base interactions energy: -154.487 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.844 local terms energy: -73.275147 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -216.069560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.069560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.840982 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.101 local terms energy: -76.233614 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -200.707330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.707330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.280724 (E_RNA) where: Base-Base interactions energy: -141.832 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.008 local terms energy: -59.440609 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -16.479 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -200.578528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.011955 (E_RNA) where: Base-Base interactions energy: -139.269 where: short stacking energy: -58.016 Base-Backbone interact. energy: -0.119 local terms energy: -61.624155 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -174.545937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.590624 (E_RNA) where: Base-Base interactions energy: -112.666 where: short stacking energy: -53.110 Base-Backbone interact. energy: 0.082 local terms energy: -62.007087 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -147.081012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.081012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.092650 (E_RNA) where: Base-Base interactions energy: -95.465 where: short stacking energy: -42.470 Base-Backbone interact. energy: 0.180 local terms energy: -51.806901 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -152.024351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.024351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.150754 (E_RNA) where: Base-Base interactions energy: -91.035 where: short stacking energy: -41.312 Base-Backbone interact. energy: -0.472 local terms energy: -60.644448 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -238.572843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.572843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131535 (E_RNA) where: Base-Base interactions energy: -156.246 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.208 local terms energy: -82.677530 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -240.971604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.971604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.091309 (E_RNA) where: Base-Base interactions energy: -163.190 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.744 local terms energy: -77.157187 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -242.810364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.810364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.191989 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.036 local terms energy: -80.843002 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -227.484423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.484423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.115204 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.053 local terms energy: -73.799148 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -202.472453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.472453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.763681 (E_RNA) where: Base-Base interactions energy: -134.307 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.146 local terms energy: -68.311027 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -185.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185001 (E_RNA) where: Base-Base interactions energy: -114.930 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.013 local terms energy: -71.241971 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -175.263415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.263415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.408830 (E_RNA) where: Base-Base interactions energy: -112.776 where: short stacking energy: -54.731 Base-Backbone interact. energy: 2.295 local terms energy: -64.928104 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -188.767086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.767086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.152774 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.006 local terms energy: -66.015033 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -164.183935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.183935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.217541 (E_RNA) where: Base-Base interactions energy: -106.171 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.224 local terms energy: -57.822295 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -8.493 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -164.614848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.688976 (E_RNA) where: Base-Base interactions energy: -102.575 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.303 local terms energy: -61.811217 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -241.116261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.116261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.168945 (E_RNA) where: Base-Base interactions energy: -163.467 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.285 local terms energy: -77.417495 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -227.496063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.496063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.595230 (E_RNA) where: Base-Base interactions energy: -140.466 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.565 local terms energy: -86.563480 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -233.948170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.948170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.013726 (E_RNA) where: Base-Base interactions energy: -158.804 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.164 local terms energy: -75.045882 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -232.201607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.201607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.250618 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -71.501 Base-Backbone interact. energy: 0.456 local terms energy: -72.588991 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -218.645621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.645621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.997138 (E_RNA) where: Base-Base interactions energy: -145.738 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.570 local terms energy: -72.688615 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -190.938028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.938028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.387794 (E_RNA) where: Base-Base interactions energy: -119.071 where: short stacking energy: -58.584 Base-Backbone interact. energy: -0.083 local terms energy: -72.234187 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -172.913352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962584 (E_RNA) where: Base-Base interactions energy: -110.088 where: short stacking energy: -57.511 Base-Backbone interact. energy: -0.114 local terms energy: -62.760410 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -169.151776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.151776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.641178 (E_RNA) where: Base-Base interactions energy: -104.855 where: short stacking energy: -53.024 Base-Backbone interact. energy: -0.043 local terms energy: -64.743178 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.489 (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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -190.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.211224 (E_RNA) where: Base-Base interactions energy: -129.017 where: short stacking energy: -58.478 Base-Backbone interact. energy: -0.019 local terms energy: -61.174592 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -152.623238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.623238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.698224 (E_RNA) where: Base-Base interactions energy: -95.688 where: short stacking energy: -42.459 Base-Backbone interact. energy: -1.201 local terms energy: -55.808688 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -237.604247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.894620 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.141 local terms energy: -80.909821 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -225.133335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.133335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.251094 (E_RNA) where: Base-Base interactions energy: -143.599 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.833 local terms energy: -80.819204 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -229.846761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.846761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.304287 (E_RNA) where: Base-Base interactions energy: -147.943 where: short stacking energy: -67.786 Base-Backbone interact. energy: -2.342 local terms energy: -80.019520 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -220.997196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.093788 (E_RNA) where: Base-Base interactions energy: -144.144 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.498 local terms energy: -76.451333 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -216.003597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.123655 (E_RNA) where: Base-Base interactions energy: -136.590 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.045 local terms energy: -79.488405 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -175.286697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.286697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.474465 (E_RNA) where: Base-Base interactions energy: -116.097 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.176 local terms energy: -59.200765 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -168.745413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.745413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.810676 (E_RNA) where: Base-Base interactions energy: -106.376 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.458 local terms energy: -61.976779 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -164.517723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.517723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.517723 (E_RNA) where: Base-Base interactions energy: -105.973 where: short stacking energy: -55.858 Base-Backbone interact. energy: 2.185 local terms energy: -60.730290 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -8.098 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -165.947194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.947194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.004147 (E_RNA) where: Base-Base interactions energy: -109.437 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.060 local terms energy: -56.507024 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -147.619034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.619034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.851358 (E_RNA) where: Base-Base interactions energy: -90.400 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.650 local terms energy: -56.801338 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -247.836643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.836643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.268167 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -80.370 Base-Backbone interact. energy: -0.009 local terms energy: -84.995166 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -239.805425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.805425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.276634 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.212 local terms energy: -77.714337 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -224.216270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.216270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.329071 (E_RNA) where: Base-Base interactions energy: -147.357 where: short stacking energy: -63.168 Base-Backbone interact. energy: -1.077 local terms energy: -75.895502 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -234.475760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.475760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.899661 (E_RNA) where: Base-Base interactions energy: -161.013 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.748 local terms energy: -73.138724 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.424 (S_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: -212.530957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.611558 (E_RNA) where: Base-Base interactions energy: -133.774 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.628 local terms energy: -78.209834 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -172.692916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.692916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.747299 (E_RNA) where: Base-Base interactions energy: -107.002 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.052 local terms energy: -65.693836 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -171.838329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.838329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.980228 (E_RNA) where: Base-Base interactions energy: -111.220 where: short stacking energy: -38.323 Base-Backbone interact. energy: -1.024 local terms energy: -59.735749 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -179.289985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.289985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.459240 (E_RNA) where: Base-Base interactions energy: -110.157 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.130 local terms energy: -69.172746 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -161.812274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.812274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.963591 (E_RNA) where: Base-Base interactions energy: -99.398 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.449 local terms energy: -62.116180 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -147.776472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.776472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.776472 (E_RNA) where: Base-Base interactions energy: -92.420 where: short stacking energy: -37.850 Base-Backbone interact. energy: 0.095 local terms energy: -55.452023 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -6.727 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -244.038310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.038310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.160756 (E_RNA) where: Base-Base interactions energy: -164.039 where: short stacking energy: -71.888 Base-Backbone interact. energy: 0.498 local terms energy: -80.619775 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -237.276837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.276837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.536943 (E_RNA) where: Base-Base interactions energy: -158.044 where: short stacking energy: -72.844 Base-Backbone interact. energy: -2.461 local terms energy: -77.032077 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -235.305288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.671932 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.021 local terms energy: -77.589613 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -227.822963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.822963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.207552 (E_RNA) where: Base-Base interactions energy: -161.730 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.359 local terms energy: -66.118269 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -10.096 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -210.631078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.631078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.069202 (E_RNA) where: Base-Base interactions energy: -141.073 where: short stacking energy: -68.641 Base-Backbone interact. energy: 0.292 local terms energy: -70.288231 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -192.705739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.705739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.008148 (E_RNA) where: Base-Base interactions energy: -120.469 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.263 local terms energy: -72.275878 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -189.368072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.368072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.428432 (E_RNA) where: Base-Base interactions energy: -122.255 where: short stacking energy: -60.064 Base-Backbone interact. energy: 0.792 local terms energy: -67.965637 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -166.001371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.001371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.051106 (E_RNA) where: Base-Base interactions energy: -107.140 where: short stacking energy: -48.528 Base-Backbone interact. energy: -0.205 local terms energy: -58.706484 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -161.116801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.116801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.339531 (E_RNA) where: Base-Base interactions energy: -102.209 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.171 local terms energy: -58.959410 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -169.924067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.924067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.924067 (E_RNA) where: Base-Base interactions energy: -110.334 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.125 local terms energy: -59.465157 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -241.381783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.381783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.722466 (E_RNA) where: Base-Base interactions energy: -158.150 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.164 local terms energy: -83.408492 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -239.132317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.132317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.215150 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -79.710 Base-Backbone interact. energy: -0.944 local terms energy: -77.628874 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -242.506736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.506736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.589243 (E_RNA) where: Base-Base interactions energy: -162.547 where: short stacking energy: -72.693 Base-Backbone interact. energy: -0.122 local terms energy: -79.920253 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -236.509212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.509212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.859048 (E_RNA) where: Base-Base interactions energy: -161.529 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.224 local terms energy: -75.106156 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -199.553507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.553507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.591786 (E_RNA) where: Base-Base interactions energy: -130.123 where: short stacking energy: -56.570 Base-Backbone interact. energy: -0.712 local terms energy: -68.756621 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -195.617222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.617222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.689907 (E_RNA) where: Base-Base interactions energy: -121.635 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.166 local terms energy: -73.889450 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -171.427173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.427173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.668298 (E_RNA) where: Base-Base interactions energy: -102.491 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.321 local terms energy: -68.856930 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -165.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.250892 (E_RNA) where: Base-Base interactions energy: -108.064 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.742 local terms energy: -57.445208 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -165.508084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.508084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.827657 (E_RNA) where: Base-Base interactions energy: -97.368 where: short stacking energy: -51.674 Base-Backbone interact. energy: -0.464 local terms energy: -67.995870 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -151.735486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.740198 (E_RNA) where: Base-Base interactions energy: -92.775 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.666 local terms energy: -58.299084 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -237.944483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.221344 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.151 local terms energy: -83.075364 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -236.826364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.826364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.072098 (E_RNA) where: Base-Base interactions energy: -165.310 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.581 local terms energy: -71.181326 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -224.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.047068 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -65.983 Base-Backbone interact. energy: -0.172 local terms energy: -82.576768 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -235.100927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.100927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383211 (E_RNA) where: Base-Base interactions energy: -159.464 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.016 local terms energy: -75.903433 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -206.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.588475 (E_RNA) where: Base-Base interactions energy: -131.429 where: short stacking energy: -60.388 Base-Backbone interact. energy: -0.104 local terms energy: -75.055689 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -175.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.350626 (E_RNA) where: Base-Base interactions energy: -115.149 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.627 local terms energy: -59.574798 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -200.121844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.121844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.121844 (E_RNA) where: Base-Base interactions energy: -129.105 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.446 local terms energy: -70.571550 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -166.780462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.780462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.887585 (E_RNA) where: Base-Base interactions energy: -98.708 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.229 local terms energy: -67.950978 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -155.099572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.099572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.165982 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -44.561 Base-Backbone interact. energy: -0.033 local terms energy: -50.748271 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -7.478 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -178.637211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.637211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.270847 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -52.775 Base-Backbone interact. energy: -0.027 local terms energy: -66.998711 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -235.621297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.621297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.997934 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.689 local terms energy: -80.009473 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -237.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.364378 (E_RNA) where: Base-Base interactions energy: -157.166 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.327 local terms energy: -79.871576 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -233.723265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.723265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.665672 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.016 local terms energy: -86.988262 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -24.738 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -222.035244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.035244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083037 (E_RNA) where: Base-Base interactions energy: -150.757 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.049 local terms energy: -71.277150 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -174.528984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.528984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.602279 (E_RNA) where: Base-Base interactions energy: -103.409 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.939 local terms energy: -70.254842 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -219.012051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.012051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.045470 (E_RNA) where: Base-Base interactions energy: -152.734 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.039 local terms energy: -66.272515 where: bonds (distance) C4'-P energy: -8.690 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -169.572724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.572724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.610891 (E_RNA) where: Base-Base interactions energy: -107.384 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.023 local terms energy: -62.203875 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -171.195617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.195617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.259345 (E_RNA) where: Base-Base interactions energy: -109.391 where: short stacking energy: -51.500 Base-Backbone interact. energy: -0.205 local terms energy: -61.663819 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -175.149594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.149594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.385076 (E_RNA) where: Base-Base interactions energy: -117.043 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.142 local terms energy: -58.200369 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -154.378919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.378919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.589807 (E_RNA) where: Base-Base interactions energy: -101.293 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.181 local terms energy: -53.115801 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -240.712282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.712282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.213750 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.581 local terms energy: -76.229304 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.501 (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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -237.472736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.472736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.767049 (E_RNA) where: Base-Base interactions energy: -158.240 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.097 local terms energy: -79.429173 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -230.959211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.257197 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -64.715 Base-Backbone interact. energy: 1.510 local terms energy: -79.590351 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -213.349820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.349820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.387442 (E_RNA) where: Base-Base interactions energy: -142.375 where: short stacking energy: -70.184 Base-Backbone interact. energy: -1.246 local terms energy: -69.765764 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -211.226482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226482 (E_RNA) where: Base-Base interactions energy: -137.769 where: short stacking energy: -63.378 Base-Backbone interact. energy: -0.197 local terms energy: -73.259987 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -179.956683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.956683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.007202 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.555 local terms energy: -66.413159 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -165.116173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.116173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.309259 (E_RNA) where: Base-Base interactions energy: -104.966 where: short stacking energy: -43.488 Base-Backbone interact. energy: -0.316 local terms energy: -60.026971 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -168.397859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.397859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.930274 (E_RNA) where: Base-Base interactions energy: -104.140 where: short stacking energy: -52.845 Base-Backbone interact. energy: -0.788 local terms energy: -64.002405 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -159.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.797267 (E_RNA) where: Base-Base interactions energy: -96.507 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.387 local terms energy: -62.903116 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -174.662495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.662495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.831013 (E_RNA) where: Base-Base interactions energy: -104.446 where: short stacking energy: -49.008 Base-Backbone interact. energy: -0.128 local terms energy: -70.256761 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -243.469474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.676083 (E_RNA) where: Base-Base interactions energy: -162.321 where: short stacking energy: -78.045 Base-Backbone interact. energy: -0.026 local terms energy: -81.329000 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -247.884285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.884285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137091 (E_RNA) where: Base-Base interactions energy: -164.184 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.967 local terms energy: -82.986739 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -222.919086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.110658 (E_RNA) where: Base-Base interactions energy: -147.536 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.290 local terms energy: -75.284768 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -238.346394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.346394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496825 (E_RNA) where: Base-Base interactions energy: -152.413 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.222 local terms energy: -85.862611 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -222.711363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.711363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.776631 (E_RNA) where: Base-Base interactions energy: -157.152 where: short stacking energy: -71.697 Base-Backbone interact. energy: -0.382 local terms energy: -65.242291 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -172.562823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.562823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.889261 (E_RNA) where: Base-Base interactions energy: -102.167 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.571 local terms energy: -70.151145 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -170.599132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.599132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.163780 (E_RNA) where: Base-Base interactions energy: -109.357 where: short stacking energy: -45.405 Base-Backbone interact. energy: -0.154 local terms energy: -61.652612 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -178.342001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.386371 (E_RNA) where: Base-Base interactions energy: -118.284 where: short stacking energy: -58.994 Base-Backbone interact. energy: -1.351 local terms energy: -58.751428 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -166.576478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.576478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.902167 (E_RNA) where: Base-Base interactions energy: -98.530 where: short stacking energy: -49.476 Base-Backbone interact. energy: 0.010 local terms energy: -68.381705 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -160.865199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.865199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.998437 (E_RNA) where: Base-Base interactions energy: -106.806 where: short stacking energy: -55.027 Base-Backbone interact. energy: -0.069 local terms energy: -54.122940 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -245.152933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.152933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242218 (E_RNA) where: Base-Base interactions energy: -162.266 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.116 local terms energy: -82.859826 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -244.663954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.663954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.883916 (E_RNA) where: Base-Base interactions energy: -165.270 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.002 local terms energy: -79.612571 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -240.870783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.073158 (E_RNA) where: Base-Base interactions energy: -158.243 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.159 local terms energy: -82.670742 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -225.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.424288 (E_RNA) where: Base-Base interactions energy: -157.362 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.726 local terms energy: -67.336611 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -6.988 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -184.615374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.615374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991235 (E_RNA) where: Base-Base interactions energy: -120.559 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.358 local terms energy: -64.074220 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -206.181831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.181831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.495600 (E_RNA) where: Base-Base interactions energy: -135.553 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.125 local terms energy: -70.817081 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -195.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.101794 (E_RNA) where: Base-Base interactions energy: -127.136 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.692 local terms energy: -67.273336 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -166.435754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.435754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.473975 (E_RNA) where: Base-Base interactions energy: -106.299 where: short stacking energy: -51.381 Base-Backbone interact. energy: -1.127 local terms energy: -59.048689 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -166.008344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.008344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.032711 (E_RNA) where: Base-Base interactions energy: -104.929 where: short stacking energy: -49.215 Base-Backbone interact. energy: 1.353 local terms energy: -62.457038 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -166.644685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.644685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.759632 (E_RNA) where: Base-Base interactions energy: -101.535 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.251 local terms energy: -64.973405 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -239.144860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.144860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.288942 (E_RNA) where: Base-Base interactions energy: -158.597 where: short stacking energy: -67.068 Base-Backbone interact. energy: 0.167 local terms energy: -80.859733 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -245.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.150097 (E_RNA) where: Base-Base interactions energy: -159.955 where: short stacking energy: -67.943 Base-Backbone interact. energy: -0.342 local terms energy: -84.853126 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -233.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.453815 (E_RNA) where: Base-Base interactions energy: -152.922 where: short stacking energy: -68.243 Base-Backbone interact. energy: -1.565 local terms energy: -78.966202 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -232.616535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.616535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.643298 (E_RNA) where: Base-Base interactions energy: -155.251 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.264 local terms energy: -77.128902 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -195.701810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.701810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.734857 (E_RNA) where: Base-Base interactions energy: -121.007 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.231 local terms energy: -74.496805 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -210.104118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.104118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114899 (E_RNA) where: Base-Base interactions energy: -145.099 where: short stacking energy: -70.580 Base-Backbone interact. energy: -0.296 local terms energy: -64.720720 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -172.532411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.532411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.685730 (E_RNA) where: Base-Base interactions energy: -106.419 where: short stacking energy: -46.902 Base-Backbone interact. energy: -0.773 local terms energy: -65.494565 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -195.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.951850 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -52.766 Base-Backbone interact. energy: -0.249 local terms energy: -65.479518 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -152.957604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.957604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.973628 (E_RNA) where: Base-Base interactions energy: -103.678 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.079 local terms energy: -49.216688 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -167.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.701909 (E_RNA) where: Base-Base interactions energy: -108.632 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.214 local terms energy: -58.855781 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -237.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.654808 (E_RNA) where: Base-Base interactions energy: -159.627 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.538 local terms energy: -77.489989 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -236.464862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.464862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.040438 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -73.699 Base-Backbone interact. energy: -0.152 local terms energy: -79.620306 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -232.891031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.891031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.530939 (E_RNA) where: Base-Base interactions energy: -154.008 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.006 local terms energy: -79.516616 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.640 (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: 132 Temperature: 1.050000 Total energy: -232.089496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.089496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.666578 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -68.880 Base-Backbone interact. energy: 0.077 local terms energy: -71.396029 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -216.490354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.490354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751353 (E_RNA) where: Base-Base interactions energy: -139.840 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.444 local terms energy: -76.467612 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -198.132593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.132593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.206841 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.940 local terms energy: -63.832580 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -209.405940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.405940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528354 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.000 local terms energy: -66.336673 where: bonds (distance) C4'-P energy: -5.958 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -166.967283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.967283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.976775 (E_RNA) where: Base-Base interactions energy: -111.792 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.182 local terms energy: -55.002659 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -160.550326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.550326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.725237 (E_RNA) where: Base-Base interactions energy: -103.802 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.169 local terms energy: -56.753914 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -158.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.441978 (E_RNA) where: Base-Base interactions energy: -101.979 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.152 local terms energy: -56.311604 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -8.645 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -242.002803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.002803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.087911 (E_RNA) where: Base-Base interactions energy: -160.579 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.004 local terms energy: -81.505125 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -236.285991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.285991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.424859 (E_RNA) where: Base-Base interactions energy: -161.582 where: short stacking energy: -73.999 Base-Backbone interact. energy: 1.525 local terms energy: -76.367091 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -214.883744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.883744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.377404 (E_RNA) where: Base-Base interactions energy: -145.365 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.115 local terms energy: -69.897610 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -226.208121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.208121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824229 (E_RNA) where: Base-Base interactions energy: -150.624 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.686 local terms energy: -75.513371 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -225.257421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.257421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.785069 (E_RNA) where: Base-Base interactions energy: -150.974 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.107 local terms energy: -74.704165 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -195.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.911134 (E_RNA) where: Base-Base interactions energy: -128.000 where: short stacking energy: -59.184 Base-Backbone interact. energy: -0.297 local terms energy: -67.614280 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -194.726951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.726951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.866068 (E_RNA) where: Base-Base interactions energy: -127.535 where: short stacking energy: -56.886 Base-Backbone interact. energy: -0.728 local terms energy: -66.602506 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -212.390842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.390842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.530566 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.155 local terms energy: -69.386884 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -169.689172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.689172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.759439 (E_RNA) where: Base-Base interactions energy: -102.211 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.187 local terms energy: -67.361777 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -159.490408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.490408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.661680 (E_RNA) where: Base-Base interactions energy: -101.761 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.479 local terms energy: -57.422492 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -241.035670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.282844 (E_RNA) where: Base-Base interactions energy: -166.926 where: short stacking energy: -67.749 Base-Backbone interact. energy: 1.200 local terms energy: -75.557503 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -237.419599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.728330 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.302 local terms energy: -78.542451 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -230.040422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.416378 (E_RNA) where: Base-Base interactions energy: -155.045 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.047 local terms energy: -75.324869 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -217.485910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.485910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.485910 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -70.745 Base-Backbone interact. energy: 0.606 local terms energy: -79.701228 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -215.903872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.903872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.979223 (E_RNA) where: Base-Base interactions energy: -139.119 where: short stacking energy: -63.340 Base-Backbone interact. energy: 0.018 local terms energy: -76.877978 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -181.410000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.410000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.765451 (E_RNA) where: Base-Base interactions energy: -121.702 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.099 local terms energy: -59.964429 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -215.995623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.995623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199713 (E_RNA) where: Base-Base interactions energy: -144.140 where: short stacking energy: -63.437 Base-Backbone interact. energy: -1.757 local terms energy: -70.303058 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -213.736693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.736693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.388255 (E_RNA) where: Base-Base interactions energy: -142.696 where: short stacking energy: -60.354 Base-Backbone interact. energy: 0.296 local terms energy: -71.988518 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -165.865158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.865158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.865158 (E_RNA) where: Base-Base interactions energy: -105.968 where: short stacking energy: -46.263 Base-Backbone interact. energy: -0.007 local terms energy: -59.890041 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -161.583889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.583889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120044 (E_RNA) where: Base-Base interactions energy: -106.468 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.135 local terms energy: -55.517783 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -244.094945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.094945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.351935 (E_RNA) where: Base-Base interactions energy: -160.897 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.365 local terms energy: -83.089373 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -238.736806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.736806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.863086 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -68.768 Base-Backbone interact. energy: -1.337 local terms energy: -83.216100 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -232.475598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.475598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167849 (E_RNA) where: Base-Base interactions energy: -152.597 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.847 local terms energy: -79.723883 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -215.273208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.290637 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.015 local terms energy: -76.965349 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -211.661645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.661645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.928501 (E_RNA) where: Base-Base interactions energy: -138.795 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.358 local terms energy: -72.775704 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -210.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.770451 (E_RNA) where: Base-Base interactions energy: -140.215 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.012 local terms energy: -70.543268 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -217.085889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.085889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.144943 (E_RNA) where: Base-Base interactions energy: -143.359 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.331 local terms energy: -73.454419 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -192.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.776174 (E_RNA) where: Base-Base interactions energy: -124.377 where: short stacking energy: -61.425 Base-Backbone interact. energy: -0.552 local terms energy: -67.847404 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -174.846939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.846939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.895915 (E_RNA) where: Base-Base interactions energy: -114.970 where: short stacking energy: -50.828 Base-Backbone interact. energy: 0.085 local terms energy: -60.010751 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -174.912300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.912300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.052709 (E_RNA) where: Base-Base interactions energy: -107.699 where: short stacking energy: -51.862 Base-Backbone interact. energy: -0.776 local terms energy: -66.577098 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -250.906135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.906135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.484178 (E_RNA) where: Base-Base interactions energy: -164.099 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.882 local terms energy: -86.502713 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -240.490425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.490425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.107989 (E_RNA) where: Base-Base interactions energy: -159.300 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.438 local terms energy: -81.370255 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -237.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.198784 (E_RNA) where: Base-Base interactions energy: -165.811 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.375 local terms energy: -72.012769 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -234.335340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.335340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874074 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -64.044 Base-Backbone interact. energy: 0.379 local terms energy: -80.552364 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.539 (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: 136 Temperature: 1.100000 Total energy: -225.621885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.621885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.123468 (E_RNA) where: Base-Base interactions energy: -149.910 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.016 local terms energy: -76.196808 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -188.075094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.075094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.111645 (E_RNA) where: Base-Base interactions energy: -121.003 where: short stacking energy: -65.037 Base-Backbone interact. energy: -0.713 local terms energy: -66.395522 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -195.057178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.057178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.199019 (E_RNA) where: Base-Base interactions energy: -126.165 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.650 local terms energy: -68.383784 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -203.916998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.916998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.053531 (E_RNA) where: Base-Base interactions energy: -134.969 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.906 local terms energy: -68.178562 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -184.474748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.474748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.958295 (E_RNA) where: Base-Base interactions energy: -117.536 where: short stacking energy: -53.069 Base-Backbone interact. energy: 2.655 local terms energy: -70.076985 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -151.431737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.431737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.595316 (E_RNA) where: Base-Base interactions energy: -94.892 where: short stacking energy: -48.803 Base-Backbone interact. energy: -0.721 local terms energy: -55.982172 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -242.585268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.585268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.959604 (E_RNA) where: Base-Base interactions energy: -162.112 where: short stacking energy: -73.155 Base-Backbone interact. energy: -1.530 local terms energy: -79.317342 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -230.987152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.987152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197365 (E_RNA) where: Base-Base interactions energy: -161.628 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.322 local terms energy: -69.247385 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -238.749553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.749553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.019378 (E_RNA) where: Base-Base interactions energy: -163.707 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.909 local terms energy: -74.403899 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -216.508395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.508395 (E_RNA) where: Base-Base interactions energy: -142.566 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.017 local terms energy: -73.925637 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -223.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.022070 (E_RNA) where: Base-Base interactions energy: -145.663 where: short stacking energy: -68.296 Base-Backbone interact. energy: 0.241 local terms energy: -78.600574 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -188.399738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.399738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.502177 (E_RNA) where: Base-Base interactions energy: -117.501 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.372 local terms energy: -70.630047 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -186.563124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.563124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.567489 (E_RNA) where: Base-Base interactions energy: -120.700 where: short stacking energy: -57.888 Base-Backbone interact. energy: -0.044 local terms energy: -65.823573 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -170.175893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.175893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.212482 (E_RNA) where: Base-Base interactions energy: -109.937 where: short stacking energy: -50.731 Base-Backbone interact. energy: -0.611 local terms energy: -59.664066 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -163.687698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.687698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.709002 (E_RNA) where: Base-Base interactions energy: -99.082 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.876 local terms energy: -63.750990 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -176.290629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.290629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.333443 (E_RNA) where: Base-Base interactions energy: -113.147 where: short stacking energy: -53.237 Base-Backbone interact. energy: -0.091 local terms energy: -63.095844 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -248.419807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.419807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.503568 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.096 local terms energy: -83.467144 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -236.958773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.958773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.120232 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.068 local terms energy: -75.341712 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -240.388538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.388538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.398496 (E_RNA) where: Base-Base interactions energy: -161.341 where: short stacking energy: -69.582 Base-Backbone interact. energy: -1.456 local terms energy: -77.601953 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -202.210744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.210744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.221425 (E_RNA) where: Base-Base interactions energy: -125.367 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.476 local terms energy: -76.378106 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -218.319979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.319979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.968265 (E_RNA) where: Base-Base interactions energy: -148.693 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.964 local terms energy: -69.311193 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -18.093 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -204.087453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.087453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325296 (E_RNA) where: Base-Base interactions energy: -133.856 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.101 local terms energy: -70.368261 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -192.615529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.615529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.989409 (E_RNA) where: Base-Base interactions energy: -119.605 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.006 local terms energy: -73.378645 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -189.978906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.978906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.999686 (E_RNA) where: Base-Base interactions energy: -127.960 where: short stacking energy: -60.578 Base-Backbone interact. energy: -0.657 local terms energy: -61.382364 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -183.436179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.436179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.455313 (E_RNA) where: Base-Base interactions energy: -120.365 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.132 local terms energy: -62.958914 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -160.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.349186 (E_RNA) where: Base-Base interactions energy: -106.649 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.017 local terms energy: -53.683525 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -240.565573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.565573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.760711 (E_RNA) where: Base-Base interactions energy: -165.364 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.006 local terms energy: -75.391394 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -243.204268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.831736 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.678 local terms energy: -81.665358 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -225.942472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.942472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.998977 (E_RNA) where: Base-Base interactions energy: -151.332 where: short stacking energy: -69.385 Base-Backbone interact. energy: -1.161 local terms energy: -73.505931 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -223.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.106260 (E_RNA) where: Base-Base interactions energy: -145.481 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.104 local terms energy: -78.521422 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -216.555060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.555060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810484 (E_RNA) where: Base-Base interactions energy: -142.982 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.590 local terms energy: -73.239379 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -187.949214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.949214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.960283 (E_RNA) where: Base-Base interactions energy: -118.291 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.238 local terms energy: -69.431242 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -192.179377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.179377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261272 (E_RNA) where: Base-Base interactions energy: -117.638 where: short stacking energy: -57.167 Base-Backbone interact. energy: -0.514 local terms energy: -74.108905 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -188.429163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.484870 (E_RNA) where: Base-Base interactions energy: -118.537 where: short stacking energy: -59.064 Base-Backbone interact. energy: -0.614 local terms energy: -69.334586 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -180.935432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.935432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.980933 (E_RNA) where: Base-Base interactions energy: -122.002 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.110 local terms energy: -58.869572 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -154.335307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.335307 (E_RNA) where: Base-Base interactions energy: -108.342 where: short stacking energy: -49.395 Base-Backbone interact. energy: -1.168 local terms energy: -44.824767 where: bonds (distance) C4'-P energy: -3.639 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -225.318848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.318848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428845 (E_RNA) where: Base-Base interactions energy: -144.835 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.251 local terms energy: -80.343368 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -224.806577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.806577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.077870 (E_RNA) where: Base-Base interactions energy: -148.565 where: short stacking energy: -63.909 Base-Backbone interact. energy: -0.198 local terms energy: -76.315226 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -239.740404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.740404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.224006 (E_RNA) where: Base-Base interactions energy: -156.045 where: short stacking energy: -71.180 Base-Backbone interact. energy: -1.152 local terms energy: -83.027611 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -224.244271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.244271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.529283 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.055 local terms energy: -75.725605 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -229.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.207279 (E_RNA) where: Base-Base interactions energy: -159.853 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.614 local terms energy: -68.740298 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -193.975425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.975425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.088340 (E_RNA) where: Base-Base interactions energy: -125.069 where: short stacking energy: -60.448 Base-Backbone interact. energy: -1.060 local terms energy: -67.959941 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -187.359711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.359711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.486857 (E_RNA) where: Base-Base interactions energy: -122.071 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.320 local terms energy: -65.095374 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -174.525355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.525355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.686751 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.318 local terms energy: -66.091454 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -178.529433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.529433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.831365 (E_RNA) where: Base-Base interactions energy: -110.984 where: short stacking energy: -50.515 Base-Backbone interact. energy: 0.213 local terms energy: -68.060609 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -180.855846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.855846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.865807 (E_RNA) where: Base-Base interactions energy: -117.946 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.014 local terms energy: -62.905294 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -250.010637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.054754 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.100 local terms energy: -83.454418 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -221.612965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.612965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.612965 (E_RNA) where: Base-Base interactions energy: -145.716 where: short stacking energy: -67.263 Base-Backbone interact. energy: -0.043 local terms energy: -75.854691 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -231.970467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.970467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.039205 (E_RNA) where: Base-Base interactions energy: -149.961 where: short stacking energy: -73.657 Base-Backbone interact. energy: -0.006 local terms energy: -82.072457 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -207.142345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.142345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153668 (E_RNA) where: Base-Base interactions energy: -134.674 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.134 local terms energy: -72.345594 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -218.791449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.088524 (E_RNA) where: Base-Base interactions energy: -140.464 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.093 local terms energy: -78.531054 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -212.189501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.189501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.430636 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.788 local terms energy: -69.399743 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -187.206964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.206964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231446 (E_RNA) where: Base-Base interactions energy: -116.583 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.231 local terms energy: -70.417566 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -190.999064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.999064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.271025 (E_RNA) where: Base-Base interactions energy: -127.849 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.444 local terms energy: -62.977136 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -167.388221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.388221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.388221 (E_RNA) where: Base-Base interactions energy: -99.000 where: short stacking energy: -45.989 Base-Backbone interact. energy: -0.156 local terms energy: -68.231725 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -175.293476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.293476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.515834 (E_RNA) where: Base-Base interactions energy: -114.471 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.523 local terms energy: -60.521590 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -249.681701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.681701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.682466 (E_RNA) where: Base-Base interactions energy: -171.663 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.014 local terms energy: -78.005398 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -215.967218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.967218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.129934 (E_RNA) where: Base-Base interactions energy: -142.739 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.367 local terms energy: -73.023044 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -228.889798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.286159 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.124 local terms energy: -74.079249 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -212.989746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.989746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.037138 (E_RNA) where: Base-Base interactions energy: -143.297 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.094 local terms energy: -69.645967 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -206.908078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.908078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.908078 (E_RNA) where: Base-Base interactions energy: -130.976 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.867 local terms energy: -75.064916 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -202.811682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.811682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822621 (E_RNA) where: Base-Base interactions energy: -124.459 where: short stacking energy: -65.544 Base-Backbone interact. energy: -0.436 local terms energy: -77.927985 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -200.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740151 (E_RNA) where: Base-Base interactions energy: -135.110 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.100 local terms energy: -65.529952 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -194.074201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.074201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.275063 (E_RNA) where: Base-Base interactions energy: -122.592 where: short stacking energy: -61.298 Base-Backbone interact. energy: 0.058 local terms energy: -71.740800 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -151.679869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.679869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.908375 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -39.448 Base-Backbone interact. energy: -0.489 local terms energy: -56.578508 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -8.674 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -157.879243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.879243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.010456 (E_RNA) where: Base-Base interactions energy: -99.717 where: short stacking energy: -44.287 Base-Backbone interact. energy: 0.872 local terms energy: -59.165091 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -242.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301338 (E_RNA) where: Base-Base interactions energy: -164.482 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.306 local terms energy: -78.513804 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -233.949491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.252517 (E_RNA) where: Base-Base interactions energy: -161.195 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.004 local terms energy: -73.053471 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -223.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.545181 (E_RNA) where: Base-Base interactions energy: -140.614 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.045 local terms energy: -82.885847 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.552 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -220.254704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.277959 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -64.286 Base-Backbone interact. energy: -1.049 local terms energy: -73.386782 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -207.070946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.070946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.527506 (E_RNA) where: Base-Base interactions energy: -143.715 where: short stacking energy: -61.574 Base-Backbone interact. energy: 0.223 local terms energy: -64.035375 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -180.289785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.289785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.325573 (E_RNA) where: Base-Base interactions energy: -118.413 where: short stacking energy: -49.190 Base-Backbone interact. energy: -0.081 local terms energy: -61.831001 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -168.290781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.290781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.333203 (E_RNA) where: Base-Base interactions energy: -101.723 where: short stacking energy: -48.116 Base-Backbone interact. energy: -0.002 local terms energy: -66.608561 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -161.982682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.107596 (E_RNA) where: Base-Base interactions energy: -104.697 where: short stacking energy: -49.814 Base-Backbone interact. energy: 3.066 local terms energy: -60.476866 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -167.018006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.018006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.100719 (E_RNA) where: Base-Base interactions energy: -100.969 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.012 local terms energy: -66.119151 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -146.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.902345 (E_RNA) where: Base-Base interactions energy: -90.331 where: short stacking energy: -43.854 Base-Backbone interact. energy: -1.170 local terms energy: -55.401695 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -241.073567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.073567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.510761 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.654 local terms energy: -81.181309 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.437 (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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -238.833815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.833815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.395030 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.102 local terms energy: -74.552027 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -221.658633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.658633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.031423 (E_RNA) where: Base-Base interactions energy: -145.586 where: short stacking energy: -57.395 Base-Backbone interact. energy: -0.949 local terms energy: -75.496685 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -217.305179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.305179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.578718 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -67.153 Base-Backbone interact. energy: -0.734 local terms energy: -75.444978 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -222.774487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.106516 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -58.220 Base-Backbone interact. energy: -0.153 local terms energy: -72.436333 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -199.629190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849338 (E_RNA) where: Base-Base interactions energy: -133.086 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.004 local terms energy: -66.759324 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -182.575700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.575700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.604230 (E_RNA) where: Base-Base interactions energy: -114.689 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.445 local terms energy: -67.469987 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -162.441074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.441074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.508399 (E_RNA) where: Base-Base interactions energy: -112.442 where: short stacking energy: -55.576 Base-Backbone interact. energy: -0.007 local terms energy: -50.059932 where: bonds (distance) C4'-P energy: -7.527 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -162.943026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.943026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999221 (E_RNA) where: Base-Base interactions energy: -100.535 where: short stacking energy: -45.796 Base-Backbone interact. energy: -0.209 local terms energy: -62.255019 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -151.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.089708 (E_RNA) where: Base-Base interactions energy: -91.988 where: short stacking energy: -48.244 Base-Backbone interact. energy: -0.023 local terms energy: -60.079032 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -8.856 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -236.200999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.200999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.564433 (E_RNA) where: Base-Base interactions energy: -164.160 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.129 local terms energy: -72.274707 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -233.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.451653 (E_RNA) where: Base-Base interactions energy: -147.779 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.003 local terms energy: -85.670173 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -242.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158492 (E_RNA) where: Base-Base interactions energy: -161.325 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.132 local terms energy: -80.700983 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -223.496047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.496047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.015214 (E_RNA) where: Base-Base interactions energy: -160.324 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.613 local terms energy: -63.078445 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -214.846070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.254406 (E_RNA) where: Base-Base interactions energy: -135.066 where: short stacking energy: -63.991 Base-Backbone interact. energy: -0.687 local terms energy: -79.501365 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -181.277245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.277245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.482633 (E_RNA) where: Base-Base interactions energy: -108.515 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.137 local terms energy: -72.830725 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -188.381274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.583635 (E_RNA) where: Base-Base interactions energy: -116.038 where: short stacking energy: -60.351 Base-Backbone interact. energy: -0.048 local terms energy: -72.496984 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -176.361135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.361135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.584128 (E_RNA) where: Base-Base interactions energy: -118.702 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.469 local terms energy: -57.413042 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -4.605 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -169.571606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.571606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.630039 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -53.663 Base-Backbone interact. energy: -0.211 local terms energy: -63.382384 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -159.020973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.020973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.061903 (E_RNA) where: Base-Base interactions energy: -97.536 where: short stacking energy: -47.954 Base-Backbone interact. energy: -1.448 local terms energy: -60.077599 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -239.861044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.861044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.182496 (E_RNA) where: Base-Base interactions energy: -158.278 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.137 local terms energy: -81.768192 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -232.560355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.940364 (E_RNA) where: Base-Base interactions energy: -159.057 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.053 local terms energy: -73.830069 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -236.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.595475 (E_RNA) where: Base-Base interactions energy: -161.178 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.002 local terms energy: -75.415695 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -211.262874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.388523 (E_RNA) where: Base-Base interactions energy: -141.426 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.015 local terms energy: -69.947875 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -213.427422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.427422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.535073 (E_RNA) where: Base-Base interactions energy: -139.865 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.163 local terms energy: -73.507583 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -202.327875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.327875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.446657 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.774 local terms energy: -68.914941 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -187.922114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.922114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.944036 (E_RNA) where: Base-Base interactions energy: -118.675 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.156 local terms energy: -69.112169 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -158.512304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.665820 (E_RNA) where: Base-Base interactions energy: -100.757 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.127 local terms energy: -57.781741 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -163.914620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.914620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.957525 (E_RNA) where: Base-Base interactions energy: -101.675 where: short stacking energy: -49.513 Base-Backbone interact. energy: -1.007 local terms energy: -61.275528 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -156.716404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.716404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.744211 (E_RNA) where: Base-Base interactions energy: -102.069 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.044 local terms energy: -54.630840 where: bonds (distance) C4'-P energy: -6.251 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -232.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.300194 (E_RNA) where: Base-Base interactions energy: -152.697 where: short stacking energy: -67.225 Base-Backbone interact. energy: -1.296 local terms energy: -79.307679 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.577 (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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -244.709518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.709518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.875015 (E_RNA) where: Base-Base interactions energy: -157.913 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.631 local terms energy: -86.331056 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -226.854958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.854958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.424411 (E_RNA) where: Base-Base interactions energy: -149.973 where: short stacking energy: -64.604 Base-Backbone interact. energy: -0.438 local terms energy: -77.012937 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.569 (S_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: -225.797554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.163190 (E_RNA) where: Base-Base interactions energy: -154.952 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.339 local terms energy: -70.872146 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -216.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.797667 (E_RNA) where: Base-Base interactions energy: -148.423 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.108 local terms energy: -68.266922 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -200.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.015687 (E_RNA) where: Base-Base interactions energy: -124.624 where: short stacking energy: -56.224 Base-Backbone interact. energy: -1.456 local terms energy: -74.935191 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -200.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.415302 (E_RNA) where: Base-Base interactions energy: -132.337 where: short stacking energy: -61.776 Base-Backbone interact. energy: -0.100 local terms energy: -67.978246 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -164.678989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.678989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.844103 (E_RNA) where: Base-Base interactions energy: -104.059 where: short stacking energy: -49.314 Base-Backbone interact. energy: -0.440 local terms energy: -60.345258 where: bonds (distance) C4'-P energy: -7.659 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -146.109039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.109039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.160448 (E_RNA) where: Base-Base interactions energy: -86.878 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.198 local terms energy: -59.084228 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -161.405762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.405762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.455431 (E_RNA) where: Base-Base interactions energy: -107.474 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.053 local terms energy: -53.928350 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -244.740769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.740769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.058224 (E_RNA) where: Base-Base interactions energy: -162.805 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.207 local terms energy: -82.046393 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -239.584656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.584656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.797240 (E_RNA) where: Base-Base interactions energy: -156.924 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.157 local terms energy: -82.715554 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -225.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.318061 (E_RNA) where: Base-Base interactions energy: -145.493 where: short stacking energy: -70.978 Base-Backbone interact. energy: -0.125 local terms energy: -79.700116 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -229.151272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.358508 (E_RNA) where: Base-Base interactions energy: -152.023 where: short stacking energy: -64.290 Base-Backbone interact. energy: -0.190 local terms energy: -77.145107 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -210.277720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.277720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683899 (E_RNA) where: Base-Base interactions energy: -142.367 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.015 local terms energy: -68.302589 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -219.969896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.969896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.414466 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.004 local terms energy: -75.801498 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -164.710689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.710689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.941266 (E_RNA) where: Base-Base interactions energy: -94.889 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.603 local terms energy: -69.448395 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -190.678445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.678445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.109503 (E_RNA) where: Base-Base interactions energy: -119.425 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.107 local terms energy: -71.576899 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -158.161851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.161851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.207367 (E_RNA) where: Base-Base interactions energy: -93.179 where: short stacking energy: -44.554 Base-Backbone interact. energy: -0.428 local terms energy: -64.600707 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -153.946250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.946250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.148919 (E_RNA) where: Base-Base interactions energy: -97.569 where: short stacking energy: -54.939 Base-Backbone interact. energy: 1.630 local terms energy: -58.209034 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -6.662 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -243.136189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.136189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.702802 (E_RNA) where: Base-Base interactions energy: -166.202 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.092 local terms energy: -77.409305 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -222.976483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.976483 (E_RNA) where: Base-Base interactions energy: -149.012 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.258 local terms energy: -73.706688 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -227.881655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.881655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910875 (E_RNA) where: Base-Base interactions energy: -143.910 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.005 local terms energy: -83.995616 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -208.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.023514 (E_RNA) where: Base-Base interactions energy: -131.508 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.018 local terms energy: -77.496822 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -203.693332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.693332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.237903 (E_RNA) where: Base-Base interactions energy: -139.585 where: short stacking energy: -63.094 Base-Backbone interact. energy: -0.622 local terms energy: -64.030548 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -13.839 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -216.232455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.232455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.540624 (E_RNA) where: Base-Base interactions energy: -140.457 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.047 local terms energy: -76.036630 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -164.161684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.161684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.161684 (E_RNA) where: Base-Base interactions energy: -105.199 where: short stacking energy: -45.560 Base-Backbone interact. energy: -0.307 local terms energy: -58.656592 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -183.526976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.526976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.543935 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -64.093 Base-Backbone interact. energy: -0.330 local terms energy: -55.832374 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -196.682301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.682301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.007727 (E_RNA) where: Base-Base interactions energy: -128.730 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.046 local terms energy: -68.231852 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -146.132676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.132676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.159634 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.129 local terms energy: -55.203310 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -233.714584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.714584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.070672 (E_RNA) where: Base-Base interactions energy: -161.777 where: short stacking energy: -60.036 Base-Backbone interact. energy: -1.099 local terms energy: -71.194204 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -240.118451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.118451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.334875 (E_RNA) where: Base-Base interactions energy: -163.102 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.354 local terms energy: -76.879104 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -214.777259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.777259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.797712 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.003 local terms energy: -74.830542 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -211.367476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.367476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.905239 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.445 local terms energy: -72.981682 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -207.093153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.093153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.093153 (E_RNA) where: Base-Base interactions energy: -135.918 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.137 local terms energy: -71.037586 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -194.192419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.213899 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -63.390 Base-Backbone interact. energy: -0.091 local terms energy: -64.644212 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -161.024847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.024847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.033553 (E_RNA) where: Base-Base interactions energy: -99.222 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.054 local terms energy: -61.757912 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -163.304757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.304757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.304757 (E_RNA) where: Base-Base interactions energy: -105.416 where: short stacking energy: -47.192 Base-Backbone interact. energy: 1.599 local terms energy: -59.488242 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -152.103776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.103776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.299140 (E_RNA) where: Base-Base interactions energy: -93.037 where: short stacking energy: -40.027 Base-Backbone interact. energy: -0.118 local terms energy: -59.144508 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -159.409511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.409511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.559339 (E_RNA) where: Base-Base interactions energy: -100.048 where: short stacking energy: -45.822 Base-Backbone interact. energy: -1.772 local terms energy: -57.739241 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -244.184296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.184296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.449390 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.095 local terms energy: -82.993493 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -241.204984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.204984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.718191 (E_RNA) where: Base-Base interactions energy: -157.288 where: short stacking energy: -72.224 Base-Backbone interact. energy: -0.724 local terms energy: -83.706097 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.513 (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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -224.283859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.283859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.729130 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -61.947 Base-Backbone interact. energy: -0.094 local terms energy: -79.432400 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -200.862161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.862161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933900 (E_RNA) where: Base-Base interactions energy: -134.015 where: short stacking energy: -61.424 Base-Backbone interact. energy: 0.098 local terms energy: -67.017018 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -207.621437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.621437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.058350 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -57.754 Base-Backbone interact. energy: 0.665 local terms energy: -73.734813 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.437 (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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -210.481254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.481254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.499062 (E_RNA) where: Base-Base interactions energy: -135.698 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.055 local terms energy: -74.745899 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -5.866 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -173.359247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.359247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.379223 (E_RNA) where: Base-Base interactions energy: -104.896 where: short stacking energy: -46.658 Base-Backbone interact. energy: -0.226 local terms energy: -68.257282 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -172.763302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.763302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.200827 (E_RNA) where: Base-Base interactions energy: -109.775 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.477 local terms energy: -62.949309 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -159.573939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.573939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.721447 (E_RNA) where: Base-Base interactions energy: -110.081 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.226 local terms energy: -49.414391 where: bonds (distance) C4'-P energy: -8.367 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -168.645224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.645224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.659924 (E_RNA) where: Base-Base interactions energy: -116.669 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.823 local terms energy: -51.167538 where: bonds (distance) C4'-P energy: -7.884 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -2.586 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -241.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.264627 (E_RNA) where: Base-Base interactions energy: -160.823 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.000 local terms energy: -80.440739 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -243.248972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.621940 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.187 local terms energy: -76.499805 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -228.008520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.008520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.086993 (E_RNA) where: Base-Base interactions energy: -155.546 where: short stacking energy: -71.138 Base-Backbone interact. energy: 0.295 local terms energy: -72.836838 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -212.703582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.703582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364029 (E_RNA) where: Base-Base interactions energy: -140.572 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.122 local terms energy: -72.670444 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -221.755194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.755194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.755194 (E_RNA) where: Base-Base interactions energy: -140.160 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.002 local terms energy: -81.592862 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -182.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.809635 (E_RNA) where: Base-Base interactions energy: -115.669 where: short stacking energy: -57.583 Base-Backbone interact. energy: -0.180 local terms energy: -66.960892 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -161.540197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.540197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.640658 (E_RNA) where: Base-Base interactions energy: -97.435 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.901 local terms energy: -63.304903 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -191.989435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.989435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.208496 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -53.420 Base-Backbone interact. energy: -0.257 local terms energy: -63.243559 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -156.696289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.696289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.696289 (E_RNA) where: Base-Base interactions energy: -96.870 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.959 local terms energy: -58.867607 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -140.102806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.102806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.264825 (E_RNA) where: Base-Base interactions energy: -86.168 where: short stacking energy: -43.449 Base-Backbone interact. energy: -0.511 local terms energy: -53.585694 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -240.573316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.643325 (E_RNA) where: Base-Base interactions energy: -160.963 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.006 local terms energy: -79.674288 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -238.977253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.977253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.982939 (E_RNA) where: Base-Base interactions energy: -152.693 where: short stacking energy: -70.843 Base-Backbone interact. energy: -1.032 local terms energy: -85.257076 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -244.622419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.622419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.626554 (E_RNA) where: Base-Base interactions energy: -165.264 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.354 local terms energy: -79.008681 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -205.022665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.022665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.219706 (E_RNA) where: Base-Base interactions energy: -130.501 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.098 local terms energy: -74.620297 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -200.435931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.435931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.986798 (E_RNA) where: Base-Base interactions energy: -125.944 where: short stacking energy: -55.695 Base-Backbone interact. energy: 0.297 local terms energy: -75.338920 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.551 (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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -180.429967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.498133 (E_RNA) where: Base-Base interactions energy: -114.684 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.111 local terms energy: -65.703594 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -178.405638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.405638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.438522 (E_RNA) where: Base-Base interactions energy: -116.904 where: short stacking energy: -56.154 Base-Backbone interact. energy: 6.573 local terms energy: -68.107197 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -190.241400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.241400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.506804 (E_RNA) where: Base-Base interactions energy: -124.362 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.140 local terms energy: -66.005172 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -169.249013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.249013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.320951 (E_RNA) where: Base-Base interactions energy: -105.476 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.009 local terms energy: -63.835621 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -149.629988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.629988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.639543 (E_RNA) where: Base-Base interactions energy: -101.069 where: short stacking energy: -42.695 Base-Backbone interact. energy: 0.242 local terms energy: -48.812598 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -247.490447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.490447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.806285 (E_RNA) where: Base-Base interactions energy: -161.946 where: short stacking energy: -78.234 Base-Backbone interact. energy: -1.064 local terms energy: -84.796375 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -243.402456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.402456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.485829 (E_RNA) where: Base-Base interactions energy: -162.056 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.611 local terms energy: -80.819319 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -224.019993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.019993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.226925 (E_RNA) where: Base-Base interactions energy: -147.639 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.333 local terms energy: -76.255074 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -184.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.293633 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -58.336 Base-Backbone interact. energy: -0.048 local terms energy: -57.728722 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -175.275343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.275343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.275343 (E_RNA) where: Base-Base interactions energy: -116.836 where: short stacking energy: -52.088 Base-Backbone interact. energy: 2.543 local terms energy: -60.982430 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -183.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.420127 (E_RNA) where: Base-Base interactions energy: -121.714 where: short stacking energy: -55.515 Base-Backbone interact. energy: -0.248 local terms energy: -61.458733 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -197.805492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.805492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.046152 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -76.196 Base-Backbone interact. energy: -0.607 local terms energy: -59.129228 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -5.575 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -156.188617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.188617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.267683 (E_RNA) where: Base-Base interactions energy: -96.048 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.000 local terms energy: -60.219371 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -1.639 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -164.426238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.426238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.426238 (E_RNA) where: Base-Base interactions energy: -97.849 where: short stacking energy: -38.167 Base-Backbone interact. energy: 0.263 local terms energy: -66.840025 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -170.827496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.827496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.033065 (E_RNA) where: Base-Base interactions energy: -116.342 where: short stacking energy: -51.974 Base-Backbone interact. energy: -0.136 local terms energy: -54.554932 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -236.808342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.808342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.123210 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.449 local terms energy: -78.852965 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -236.208255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.208255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665989 (E_RNA) where: Base-Base interactions energy: -161.079 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.277 local terms energy: -75.309617 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -231.258800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.258800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.273746 (E_RNA) where: Base-Base interactions energy: -153.845 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.629 local terms energy: -77.800127 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -19.753 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -201.968616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.968616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.968616 (E_RNA) where: Base-Base interactions energy: -134.794 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.176 local terms energy: -66.998650 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -171.101775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.101775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143825 (E_RNA) where: Base-Base interactions energy: -105.837 where: short stacking energy: -56.909 Base-Backbone interact. energy: 0.014 local terms energy: -65.321006 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -230.108374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.108374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.442658 (E_RNA) where: Base-Base interactions energy: -156.270 where: short stacking energy: -64.380 Base-Backbone interact. energy: -0.093 local terms energy: -74.079997 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -192.242927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.242927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.710397 (E_RNA) where: Base-Base interactions energy: -122.373 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.761 local terms energy: -69.576654 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -164.093490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.093490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.114558 (E_RNA) where: Base-Base interactions energy: -109.194 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.152 local terms energy: -54.768033 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -152.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.483240 (E_RNA) where: Base-Base interactions energy: -92.732 where: short stacking energy: -48.809 Base-Backbone interact. energy: -0.320 local terms energy: -59.430601 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -166.480446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.480446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.535696 (E_RNA) where: Base-Base interactions energy: -103.280 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.071 local terms energy: -63.185136 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -252.063417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.063417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.560958 (E_RNA) where: Base-Base interactions energy: -170.135 where: short stacking energy: -69.554 Base-Backbone interact. energy: -0.866 local terms energy: -81.560200 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -242.958689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.958689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.001796 (E_RNA) where: Base-Base interactions energy: -158.802 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.001 local terms energy: -84.198317 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -214.560835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.560835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934272 (E_RNA) where: Base-Base interactions energy: -146.497 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.291 local terms energy: -68.146558 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -221.218019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.218019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.222015 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -64.013 Base-Backbone interact. energy: -0.104 local terms energy: -78.002783 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -227.757533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.757533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.888610 (E_RNA) where: Base-Base interactions energy: -157.475 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.103 local terms energy: -70.310254 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -188.955805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.955805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.001013 (E_RNA) where: Base-Base interactions energy: -124.264 where: short stacking energy: -63.134 Base-Backbone interact. energy: 0.771 local terms energy: -65.507724 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -194.033985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.033985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.152804 (E_RNA) where: Base-Base interactions energy: -131.221 where: short stacking energy: -51.031 Base-Backbone interact. energy: -0.627 local terms energy: -62.304696 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -178.917625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.917625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.976108 (E_RNA) where: Base-Base interactions energy: -112.263 where: short stacking energy: -50.327 Base-Backbone interact. energy: -0.276 local terms energy: -66.436928 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -152.265626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.265626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.283397 (E_RNA) where: Base-Base interactions energy: -89.361 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.117 local terms energy: -62.806239 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -176.604937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.604937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.665552 (E_RNA) where: Base-Base interactions energy: -115.004 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.041 local terms energy: -61.620585 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -247.947814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.947814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.286643 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.121 local terms energy: -77.782833 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -240.000628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.053309 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -61.368 Base-Backbone interact. energy: -1.362 local terms energy: -79.317173 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -226.620271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.620271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.691535 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.309 local terms energy: -78.389818 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -228.108860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.108860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.911428 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.105 local terms energy: -75.457443 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -19.920 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -217.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.087851 (E_RNA) where: Base-Base interactions energy: -148.562 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.796 local terms energy: -67.730158 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -190.654903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.654903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.942301 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.148 local terms energy: -67.434504 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -177.323199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.323199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.347579 (E_RNA) where: Base-Base interactions energy: -114.785 where: short stacking energy: -51.067 Base-Backbone interact. energy: -1.437 local terms energy: -61.125407 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -189.133359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.133359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.178880 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.102 local terms energy: -63.770460 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -184.854535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.854535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.060860 (E_RNA) where: Base-Base interactions energy: -119.482 where: short stacking energy: -50.577 Base-Backbone interact. energy: -2.109 local terms energy: -63.469856 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -165.065055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.065055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.085702 (E_RNA) where: Base-Base interactions energy: -115.042 where: short stacking energy: -47.906 Base-Backbone interact. energy: 0.820 local terms energy: -50.863827 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -245.004503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.004503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.272335 (E_RNA) where: Base-Base interactions energy: -159.835 where: short stacking energy: -68.674 Base-Backbone interact. energy: -1.410 local terms energy: -84.027414 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -243.239525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.239525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.564585 (E_RNA) where: Base-Base interactions energy: -160.597 where: short stacking energy: -64.585 Base-Backbone interact. energy: -0.576 local terms energy: -82.391322 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -220.645058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.645058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.289645 (E_RNA) where: Base-Base interactions energy: -149.259 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.165 local terms energy: -71.865605 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -212.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.887847 (E_RNA) where: Base-Base interactions energy: -135.771 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.829 local terms energy: -76.287921 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -225.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019243 (E_RNA) where: Base-Base interactions energy: -149.645 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.001 local terms energy: -76.373587 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -178.289008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.289008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.425861 (E_RNA) where: Base-Base interactions energy: -113.052 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.100 local terms energy: -65.273786 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -180.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.660668 (E_RNA) where: Base-Base interactions energy: -111.183 where: short stacking energy: -55.050 Base-Backbone interact. energy: -0.972 local terms energy: -68.505762 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -190.386829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.386829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.412389 (E_RNA) where: Base-Base interactions energy: -127.123 where: short stacking energy: -51.563 Base-Backbone interact. energy: -0.140 local terms energy: -63.148868 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -162.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.507364 (E_RNA) where: Base-Base interactions energy: -111.340 where: short stacking energy: -47.475 Base-Backbone interact. energy: -0.749 local terms energy: -50.418266 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -157.668507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.668507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.743256 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.416 local terms energy: -64.038749 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -250.236989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.236989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.378067 (E_RNA) where: Base-Base interactions energy: -170.021 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.389 local terms energy: -79.968315 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -234.393425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.393425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.008168 (E_RNA) where: Base-Base interactions energy: -164.552 where: short stacking energy: -73.118 Base-Backbone interact. energy: -0.004 local terms energy: -70.452419 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -8.167 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -20.534 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -229.447780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.447780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.551000 (E_RNA) where: Base-Base interactions energy: -156.498 where: short stacking energy: -70.522 Base-Backbone interact. energy: -0.004 local terms energy: -73.049263 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -227.601031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.601031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.841817 (E_RNA) where: Base-Base interactions energy: -148.681 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.368 local terms energy: -78.791979 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -214.795881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.795881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854045 (E_RNA) where: Base-Base interactions energy: -144.149 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.670 local terms energy: -70.034872 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -202.968771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.968771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.986392 (E_RNA) where: Base-Base interactions energy: -127.577 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.164 local terms energy: -75.245288 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -167.003058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.003058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.051858 (E_RNA) where: Base-Base interactions energy: -109.314 where: short stacking energy: -47.512 Base-Backbone interact. energy: -0.238 local terms energy: -57.500328 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -197.218939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.218939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.360307 (E_RNA) where: Base-Base interactions energy: -125.225 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.777 local terms energy: -71.358856 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -169.391081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.391081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.628679 (E_RNA) where: Base-Base interactions energy: -103.773 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.044 local terms energy: -65.811328 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -166.565732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.588963 (E_RNA) where: Base-Base interactions energy: -100.699 where: short stacking energy: -38.268 Base-Backbone interact. energy: 0.117 local terms energy: -66.007159 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -246.455607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.455607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.898765 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.669 local terms energy: -80.774970 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -236.104377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.104377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.195835 (E_RNA) where: Base-Base interactions energy: -157.523 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.075 local terms energy: -79.598092 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -227.008542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.041034 (E_RNA) where: Base-Base interactions energy: -149.464 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.005 local terms energy: -77.571383 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -228.288994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.288994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.519204 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.081 local terms energy: -70.504269 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -193.000858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.000858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.188188 (E_RNA) where: Base-Base interactions energy: -117.085 where: short stacking energy: -59.746 Base-Backbone interact. energy: -1.387 local terms energy: -74.716007 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -204.434168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.434168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.937846 (E_RNA) where: Base-Base interactions energy: -138.836 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.013 local terms energy: -66.088734 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -16.376 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -186.023352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.023352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.373068 (E_RNA) where: Base-Base interactions energy: -123.198 where: short stacking energy: -55.414 Base-Backbone interact. energy: -0.159 local terms energy: -63.015905 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -180.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.464386 (E_RNA) where: Base-Base interactions energy: -113.332 where: short stacking energy: -51.776 Base-Backbone interact. energy: 0.065 local terms energy: -67.197600 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -172.378218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.378218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.463441 (E_RNA) where: Base-Base interactions energy: -108.886 where: short stacking energy: -50.313 Base-Backbone interact. energy: 0.628 local terms energy: -64.205365 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -149.600256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.600256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.062936 (E_RNA) where: Base-Base interactions energy: -93.329 where: short stacking energy: -35.657 Base-Backbone interact. energy: 1.047 local terms energy: -57.780974 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -244.462754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.581436 (E_RNA) where: Base-Base interactions energy: -164.488 where: short stacking energy: -62.552 Base-Backbone interact. energy: -0.006 local terms energy: -80.088165 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -225.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767307 (E_RNA) where: Base-Base interactions energy: -147.468 where: short stacking energy: -72.404 Base-Backbone interact. energy: -0.299 local terms energy: -78.000426 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -213.057840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.057840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.076602 (E_RNA) where: Base-Base interactions energy: -144.947 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.181 local terms energy: -67.948533 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -2.338 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -194.042274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.042274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.044026 (E_RNA) where: Base-Base interactions energy: -119.544 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.626 local terms energy: -73.874458 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -199.231791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.231791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.508839 (E_RNA) where: Base-Base interactions energy: -127.873 where: short stacking energy: -61.430 Base-Backbone interact. energy: 1.392 local terms energy: -73.027448 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -192.198327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.198327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.443596 (E_RNA) where: Base-Base interactions energy: -130.463 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.090 local terms energy: -61.890102 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -193.952636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.952636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991906 (E_RNA) where: Base-Base interactions energy: -119.718 where: short stacking energy: -58.298 Base-Backbone interact. energy: -0.055 local terms energy: -74.218247 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -164.734805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.734805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870230 (E_RNA) where: Base-Base interactions energy: -111.624 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.311 local terms energy: -52.935821 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -9.244 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -157.448325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.448325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.573164 (E_RNA) where: Base-Base interactions energy: -101.253 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.290 local terms energy: -56.030186 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -150.469440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.469440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.879128 (E_RNA) where: Base-Base interactions energy: -105.502 where: short stacking energy: -41.673 Base-Backbone interact. energy: -0.225 local terms energy: -45.151708 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -5.546 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -239.361921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.361921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.653837 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.763 local terms energy: -77.949747 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -246.476607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.476607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659713 (E_RNA) where: Base-Base interactions energy: -164.503 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.005 local terms energy: -82.151231 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -206.721749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.721749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.852238 (E_RNA) where: Base-Base interactions energy: -127.868 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.453 local terms energy: -78.531443 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -217.549583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623324 (E_RNA) where: Base-Base interactions energy: -146.366 where: short stacking energy: -70.794 Base-Backbone interact. energy: 0.493 local terms energy: -71.751083 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -207.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.950660 (E_RNA) where: Base-Base interactions energy: -131.946 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.456 local terms energy: -75.548963 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -188.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.832113 (E_RNA) where: Base-Base interactions energy: -121.653 where: short stacking energy: -53.911 Base-Backbone interact. energy: -2.517 local terms energy: -64.662825 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -185.163534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.163534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.334445 (E_RNA) where: Base-Base interactions energy: -115.133 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.926 local terms energy: -69.275348 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -176.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.600171 (E_RNA) where: Base-Base interactions energy: -116.370 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.029 local terms energy: -60.201510 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -153.400558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.400558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.488681 (E_RNA) where: Base-Base interactions energy: -97.153 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.615 local terms energy: -55.720725 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -181.245659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.245659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.551179 (E_RNA) where: Base-Base interactions energy: -120.697 where: short stacking energy: -52.502 Base-Backbone interact. energy: 0.390 local terms energy: -61.244820 where: bonds (distance) C4'-P energy: -8.177 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -242.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.702914 (E_RNA) where: Base-Base interactions energy: -162.098 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.196 local terms energy: -80.409731 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -243.864688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.864688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.259972 (E_RNA) where: Base-Base interactions energy: -161.449 where: short stacking energy: -70.858 Base-Backbone interact. energy: -0.219 local terms energy: -82.592459 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.395 (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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -209.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.159298 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.137 local terms energy: -74.164841 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -211.295587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.295587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534152 (E_RNA) where: Base-Base interactions energy: -144.875 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.241 local terms energy: -66.417731 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -214.957122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.957122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.003594 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.516 local terms energy: -78.655072 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -199.054652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.054652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.088516 (E_RNA) where: Base-Base interactions energy: -127.859 where: short stacking energy: -52.034 Base-Backbone interact. energy: -0.260 local terms energy: -70.968557 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -184.543084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.543084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.559073 (E_RNA) where: Base-Base interactions energy: -127.655 where: short stacking energy: -56.471 Base-Backbone interact. energy: -0.717 local terms energy: -56.186472 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -2.720 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -179.565742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.777124 (E_RNA) where: Base-Base interactions energy: -118.949 where: short stacking energy: -58.072 Base-Backbone interact. energy: -0.070 local terms energy: -60.758202 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -151.547351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.547351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.572650 (E_RNA) where: Base-Base interactions energy: -90.789 where: short stacking energy: -42.229 Base-Backbone interact. energy: -0.355 local terms energy: -60.429025 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -163.652861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.652861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.462399 (E_RNA) where: Base-Base interactions energy: -98.303 where: short stacking energy: -55.186 Base-Backbone interact. energy: 1.730 local terms energy: -67.889888 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -241.949896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.949896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.284320 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.003 local terms energy: -78.344041 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -240.157772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.157772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.239954 (E_RNA) where: Base-Base interactions energy: -164.455 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.360 local terms energy: -75.425154 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -224.494733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.494733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.527636 (E_RNA) where: Base-Base interactions energy: -144.586 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.044 local terms energy: -79.896862 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -231.189243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.189243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.646736 (E_RNA) where: Base-Base interactions energy: -161.976 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.002 local terms energy: -69.669021 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -214.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.958170 (E_RNA) where: Base-Base interactions energy: -136.945 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.164 local terms energy: -77.848831 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -214.278468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.278468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.278468 (E_RNA) where: Base-Base interactions energy: -143.695 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.084 local terms energy: -70.498998 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -194.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.159890 (E_RNA) where: Base-Base interactions energy: -124.437 where: short stacking energy: -52.241 Base-Backbone interact. energy: -0.074 local terms energy: -69.648620 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -167.989156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.989156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.245831 (E_RNA) where: Base-Base interactions energy: -109.211 where: short stacking energy: -56.070 Base-Backbone interact. energy: -0.307 local terms energy: -58.727619 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -155.368036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.368036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.645242 (E_RNA) where: Base-Base interactions energy: -94.732 where: short stacking energy: -47.215 Base-Backbone interact. energy: -0.023 local terms energy: -60.890286 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -151.047834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.047834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.160962 (E_RNA) where: Base-Base interactions energy: -99.099 where: short stacking energy: -34.264 Base-Backbone interact. energy: -0.402 local terms energy: -51.659939 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -231.288587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.446447 (E_RNA) where: Base-Base interactions energy: -157.182 where: short stacking energy: -75.664 Base-Backbone interact. energy: -0.446 local terms energy: -73.818330 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -235.884029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.884029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.017720 (E_RNA) where: Base-Base interactions energy: -151.655 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.011 local terms energy: -84.352025 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -232.264236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.264236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435504 (E_RNA) where: Base-Base interactions energy: -156.429 where: short stacking energy: -66.375 Base-Backbone interact. energy: -0.094 local terms energy: -75.912019 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -232.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.677044 (E_RNA) where: Base-Base interactions energy: -155.115 where: short stacking energy: -70.126 Base-Backbone interact. energy: -0.004 local terms energy: -77.558393 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -204.237946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.237946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.423732 (E_RNA) where: Base-Base interactions energy: -128.806 where: short stacking energy: -54.618 Base-Backbone interact. energy: -0.177 local terms energy: -75.440730 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -197.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.349876 (E_RNA) where: Base-Base interactions energy: -126.057 where: short stacking energy: -59.688 Base-Backbone interact. energy: -0.075 local terms energy: -71.217450 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -209.124776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.124776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.207951 (E_RNA) where: Base-Base interactions energy: -147.076 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.103 local terms energy: -62.029294 where: bonds (distance) C4'-P energy: -6.631 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -184.170735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.170735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.170735 (E_RNA) where: Base-Base interactions energy: -107.168 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.721 local terms energy: -76.281611 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -182.055807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.055807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.445385 (E_RNA) where: Base-Base interactions energy: -120.066 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.328 local terms energy: -62.051784 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -162.363367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.363367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.363367 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -39.443 Base-Backbone interact. energy: -1.632 local terms energy: -56.555768 where: bonds (distance) C4'-P energy: -9.082 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -239.763811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.763811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.029559 (E_RNA) where: Base-Base interactions energy: -156.796 where: short stacking energy: -72.826 Base-Backbone interact. energy: -1.105 local terms energy: -82.128770 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -234.336230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.336230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.459390 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -68.211 Base-Backbone interact. energy: -0.025 local terms energy: -78.070388 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -232.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.451883 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.498 local terms energy: -82.622598 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -226.055956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.055956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.489033 (E_RNA) where: Base-Base interactions energy: -148.000 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.694 local terms energy: -77.795077 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -215.129076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.129076 (E_RNA) where: Base-Base interactions energy: -140.217 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.081 local terms energy: -74.830557 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -182.300086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.300086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.369812 (E_RNA) where: Base-Base interactions energy: -115.969 where: short stacking energy: -45.917 Base-Backbone interact. energy: 0.612 local terms energy: -67.012082 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -166.573726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.667118 (E_RNA) where: Base-Base interactions energy: -108.574 where: short stacking energy: -46.564 Base-Backbone interact. energy: 0.006 local terms energy: -58.098923 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -208.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522276 (E_RNA) where: Base-Base interactions energy: -136.511 where: short stacking energy: -59.659 Base-Backbone interact. energy: -1.489 local terms energy: -70.521798 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -187.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.756110 (E_RNA) where: Base-Base interactions energy: -119.689 where: short stacking energy: -50.783 Base-Backbone interact. energy: -0.040 local terms energy: -68.026389 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -159.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.966160 (E_RNA) where: Base-Base interactions energy: -97.267 where: short stacking energy: -45.913 Base-Backbone interact. energy: -1.039 local terms energy: -61.660217 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -241.532143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.532143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.981217 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.619 local terms energy: -73.775967 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -222.889096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.889096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.943147 (E_RNA) where: Base-Base interactions energy: -142.097 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.001 local terms energy: -80.845203 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -229.483469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.483469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794844 (E_RNA) where: Base-Base interactions energy: -157.122 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.124 local terms energy: -72.549097 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -210.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.725300 (E_RNA) where: Base-Base interactions energy: -136.411 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.002 local terms energy: -74.311632 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -225.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.660436 (E_RNA) where: Base-Base interactions energy: -149.915 where: short stacking energy: -61.389 Base-Backbone interact. energy: 0.487 local terms energy: -76.232515 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -169.218760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.218760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.451237 (E_RNA) where: Base-Base interactions energy: -111.419 where: short stacking energy: -52.101 Base-Backbone interact. energy: 0.068 local terms energy: -58.099946 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -179.263070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.263070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.523522 (E_RNA) where: Base-Base interactions energy: -117.948 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.036 local terms energy: -61.540112 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -187.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.099172 (E_RNA) where: Base-Base interactions energy: -119.510 where: short stacking energy: -61.421 Base-Backbone interact. energy: 0.753 local terms energy: -68.342478 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -177.402003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.402003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.426636 (E_RNA) where: Base-Base interactions energy: -110.773 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.090 local terms energy: -66.563255 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -152.958311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.958311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.958311 (E_RNA) where: Base-Base interactions energy: -96.588 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.808 local terms energy: -55.562109 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -237.610615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.610615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.107255 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.359 local terms energy: -78.572916 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -19.643 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -242.327233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.327233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.415370 (E_RNA) where: Base-Base interactions energy: -160.676 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.682 local terms energy: -81.057118 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -223.349556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.349556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.380628 (E_RNA) where: Base-Base interactions energy: -143.551 where: short stacking energy: -70.910 Base-Backbone interact. energy: -0.551 local terms energy: -79.278175 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -227.468284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.102000 (E_RNA) where: Base-Base interactions energy: -154.990 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.100 local terms energy: -73.011100 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. 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: -197.715221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.715221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.748805 (E_RNA) where: Base-Base interactions energy: -121.464 where: short stacking energy: -62.936 Base-Backbone interact. energy: -0.074 local terms energy: -76.211212 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -222.790388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.264554 (E_RNA) where: Base-Base interactions energy: -155.132 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.507 local terms energy: -67.625491 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -175.297272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.297272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.297272 (E_RNA) where: Base-Base interactions energy: -118.889 where: short stacking energy: -46.589 Base-Backbone interact. energy: 0.792 local terms energy: -57.200878 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -179.134131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.134131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.134131 (E_RNA) where: Base-Base interactions energy: -117.847 where: short stacking energy: -60.364 Base-Backbone interact. energy: 0.186 local terms energy: -61.473129 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -193.333952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.333952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.122143 (E_RNA) where: Base-Base interactions energy: -130.845 where: short stacking energy: -53.767 Base-Backbone interact. energy: -0.125 local terms energy: -63.152411 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -186.047645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.047645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.142672 (E_RNA) where: Base-Base interactions energy: -122.938 where: short stacking energy: -67.225 Base-Backbone interact. energy: 0.415 local terms energy: -63.620304 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -253.164659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.164659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.335496 (E_RNA) where: Base-Base interactions energy: -173.161 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.002 local terms energy: -80.172772 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -237.015379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.377443 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -61.704 Base-Backbone interact. energy: 0.153 local terms energy: -76.888535 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -203.004520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.004520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.023260 (E_RNA) where: Base-Base interactions energy: -131.497 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.076 local terms energy: -71.450726 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -216.195549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.195549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.522021 (E_RNA) where: Base-Base interactions energy: -144.242 where: short stacking energy: -71.005 Base-Backbone interact. energy: -1.135 local terms energy: -71.145312 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -207.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.514632 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.364 local terms energy: -74.571505 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -180.339153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.339153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.440832 (E_RNA) where: Base-Base interactions energy: -112.253 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.989 local terms energy: -67.199380 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -185.553400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.553400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.624924 (E_RNA) where: Base-Base interactions energy: -121.086 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.034 local terms energy: -64.504329 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -149.773796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.773796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.776460 (E_RNA) where: Base-Base interactions energy: -89.234 where: short stacking energy: -42.082 Base-Backbone interact. energy: 0.831 local terms energy: -61.373802 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -152.666098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.666098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.703025 (E_RNA) where: Base-Base interactions energy: -90.650 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.419 local terms energy: -61.634459 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -185.996283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.996283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.996283 (E_RNA) where: Base-Base interactions energy: -134.762 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.121 local terms energy: -51.113745 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -236.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804777 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.034 local terms energy: -72.830296 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -241.088885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.088885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.288977 (E_RNA) where: Base-Base interactions energy: -168.243 where: short stacking energy: -74.886 Base-Backbone interact. energy: -0.062 local terms energy: -72.984419 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -232.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.510359 (E_RNA) where: Base-Base interactions energy: -151.814 where: short stacking energy: -72.535 Base-Backbone interact. energy: -0.298 local terms energy: -80.399053 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -205.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.593115 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -60.396 Base-Backbone interact. energy: -0.034 local terms energy: -74.814114 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -163.694961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.694961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.924968 (E_RNA) where: Base-Base interactions energy: -100.098 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.511 local terms energy: -63.315646 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -197.325749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.325749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.924345 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -58.599 Base-Backbone interact. energy: -2.210 local terms energy: -67.863811 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -195.570541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.570541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.736489 (E_RNA) where: Base-Base interactions energy: -132.424 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.105 local terms energy: -63.207766 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -157.331058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.331058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.365411 (E_RNA) where: Base-Base interactions energy: -95.288 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.036 local terms energy: -62.041127 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -156.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.577776 (E_RNA) where: Base-Base interactions energy: -103.333 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.383 local terms energy: -52.861288 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -143.897474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.897474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.523050 (E_RNA) where: Base-Base interactions energy: -89.643 where: short stacking energy: -46.404 Base-Backbone interact. energy: -0.257 local terms energy: -54.622265 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -246.298664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.298664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.424420 (E_RNA) where: Base-Base interactions energy: -159.747 where: short stacking energy: -72.350 Base-Backbone interact. energy: -2.295 local terms energy: -84.382658 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -242.979571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.979571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.205592 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -74.396 Base-Backbone interact. energy: -0.021 local terms energy: -77.047147 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -239.584564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.584564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.680892 (E_RNA) where: Base-Base interactions energy: -160.916 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.300 local terms energy: -78.464810 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -217.233081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.233081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.270504 (E_RNA) where: Base-Base interactions energy: -136.933 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.002 local terms energy: -80.336179 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -172.728823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.728823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.830662 (E_RNA) where: Base-Base interactions energy: -103.671 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.474 local terms energy: -68.686126 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -194.534531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.534531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.553785 (E_RNA) where: Base-Base interactions energy: -124.977 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.902 local terms energy: -68.674762 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -170.030623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.030623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.129024 (E_RNA) where: Base-Base interactions energy: -101.494 where: short stacking energy: -51.359 Base-Backbone interact. energy: -1.018 local terms energy: -67.616844 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -177.404127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.404127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.730932 (E_RNA) where: Base-Base interactions energy: -110.861 where: short stacking energy: -43.133 Base-Backbone interact. energy: -0.332 local terms energy: -66.537399 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -171.295132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.295132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.519888 (E_RNA) where: Base-Base interactions energy: -105.164 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.114 local terms energy: -66.242051 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -150.363480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.363480 (E_RNA) where: Base-Base interactions energy: -99.062 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.303 local terms energy: -50.998366 where: bonds (distance) C4'-P energy: -8.442 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -241.795101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.795101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176786 (E_RNA) where: Base-Base interactions energy: -158.287 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.166 local terms energy: -83.723574 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -236.333280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.333280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.675318 (E_RNA) where: Base-Base interactions energy: -162.944 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.127 local terms energy: -73.603733 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -242.823216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.823216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.945323 (E_RNA) where: Base-Base interactions energy: -164.629 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.591 local terms energy: -77.726069 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -213.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.523720 (E_RNA) where: Base-Base interactions energy: -137.443 where: short stacking energy: -63.429 Base-Backbone interact. energy: -0.114 local terms energy: -75.966909 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -224.309589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.642896 (E_RNA) where: Base-Base interactions energy: -149.782 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.112 local terms energy: -74.749070 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -168.445658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.445658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.507779 (E_RNA) where: Base-Base interactions energy: -111.526 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.087 local terms energy: -56.894501 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -192.810663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.810663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.063558 (E_RNA) where: Base-Base interactions energy: -122.189 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.005 local terms energy: -70.869710 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -170.906861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.906861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932579 (E_RNA) where: Base-Base interactions energy: -120.561 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.042 local terms energy: -50.329713 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -152.974557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.974557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.069978 (E_RNA) where: Base-Base interactions energy: -99.297 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.234 local terms energy: -53.538383 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -152.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.707270 (E_RNA) where: Base-Base interactions energy: -96.032 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.021 local terms energy: -56.654804 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -243.624304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714337 (E_RNA) where: Base-Base interactions energy: -163.877 where: short stacking energy: -72.230 Base-Backbone interact. energy: -0.677 local terms energy: -79.160443 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -248.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.480480 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -76.892 Base-Backbone interact. energy: -1.175 local terms energy: -88.533060 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -234.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451912 (E_RNA) where: Base-Base interactions energy: -154.046 where: short stacking energy: -66.900 Base-Backbone interact. energy: -0.047 local terms energy: -80.358392 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -226.252309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.252309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.336889 (E_RNA) where: Base-Base interactions energy: -157.878 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.728 local terms energy: -67.730796 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -210.637055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.637055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.105689 (E_RNA) where: Base-Base interactions energy: -138.927 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.358 local terms energy: -71.820707 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -177.255510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.255510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.302591 (E_RNA) where: Base-Base interactions energy: -113.238 where: short stacking energy: -57.698 Base-Backbone interact. energy: 0.233 local terms energy: -64.297853 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -164.563147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.563147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.601267 (E_RNA) where: Base-Base interactions energy: -97.991 where: short stacking energy: -40.761 Base-Backbone interact. energy: -0.274 local terms energy: -66.336339 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -160.547913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.547913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.547913 (E_RNA) where: Base-Base interactions energy: -107.336 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.308 local terms energy: -52.904386 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -1.424 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -152.784782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.784782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.094271 (E_RNA) where: Base-Base interactions energy: -100.958 where: short stacking energy: -47.401 Base-Backbone interact. energy: -0.289 local terms energy: -51.847409 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -153.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.561610 (E_RNA) where: Base-Base interactions energy: -98.855 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.143 local terms energy: -54.563470 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -245.249656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.249656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.359551 (E_RNA) where: Base-Base interactions energy: -162.525 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.918 local terms energy: -81.916477 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -236.604676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.604676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.752701 (E_RNA) where: Base-Base interactions energy: -160.442 where: short stacking energy: -69.463 Base-Backbone interact. energy: -0.719 local terms energy: -75.591834 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -221.197044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.197044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.661280 (E_RNA) where: Base-Base interactions energy: -143.848 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.102 local terms energy: -77.711436 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.464 (S_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: 174 Temperature: 1.050000 Total energy: -220.297917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.335670 (E_RNA) where: Base-Base interactions energy: -152.097 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.057 local terms energy: -68.181589 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -203.407134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.407134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755283 (E_RNA) where: Base-Base interactions energy: -130.385 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.031 local terms energy: -73.339225 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -204.672404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.672404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319316 (E_RNA) where: Base-Base interactions energy: -141.179 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.061 local terms energy: -64.078744 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -14.931 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -173.004239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.004239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.128741 (E_RNA) where: Base-Base interactions energy: -112.980 where: short stacking energy: -54.351 Base-Backbone interact. energy: -0.025 local terms energy: -60.123520 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -163.334021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.334021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.458806 (E_RNA) where: Base-Base interactions energy: -102.242 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.342 local terms energy: -60.874880 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -152.300122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.300122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.308495 (E_RNA) where: Base-Base interactions energy: -96.354 where: short stacking energy: -42.182 Base-Backbone interact. energy: -0.269 local terms energy: -55.686028 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -9.099 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -145.014796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.014796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.249696 (E_RNA) where: Base-Base interactions energy: -99.296 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.317 local terms energy: -45.636679 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -243.660309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.660309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.117123 (E_RNA) where: Base-Base interactions energy: -161.048 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.892 local terms energy: -82.177507 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -240.512820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.931031 (E_RNA) where: Base-Base interactions energy: -157.987 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.019 local terms energy: -82.925719 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -236.386484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.386484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.896182 (E_RNA) where: Base-Base interactions energy: -163.155 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.081 local terms energy: -73.659798 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -206.999224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.168468 (E_RNA) where: Base-Base interactions energy: -137.511 where: short stacking energy: -56.448 Base-Backbone interact. energy: -1.211 local terms energy: -68.445854 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -204.503422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.679276 (E_RNA) where: Base-Base interactions energy: -127.663 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.043 local terms energy: -76.973738 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -183.001020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.001020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.013298 (E_RNA) where: Base-Base interactions energy: -116.256 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.205 local terms energy: -66.552389 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -178.852835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.927087 (E_RNA) where: Base-Base interactions energy: -120.737 where: short stacking energy: -58.472 Base-Backbone interact. energy: 1.628 local terms energy: -59.818050 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -169.463001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.463001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.473871 (E_RNA) where: Base-Base interactions energy: -105.159 where: short stacking energy: -52.714 Base-Backbone interact. energy: 0.052 local terms energy: -64.367426 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -168.012026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.086986 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.229 local terms energy: -61.321822 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -175.312658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.390684 (E_RNA) where: Base-Base interactions energy: -113.338 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.584 local terms energy: -61.469261 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -242.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.414925 (E_RNA) where: Base-Base interactions energy: -156.964 where: short stacking energy: -72.544 Base-Backbone interact. energy: -1.936 local terms energy: -83.514848 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -240.470106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.470106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.488350 (E_RNA) where: Base-Base interactions energy: -157.618 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.301 local terms energy: -82.569560 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -233.442594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.442594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.815063 (E_RNA) where: Base-Base interactions energy: -159.744 where: short stacking energy: -70.191 Base-Backbone interact. energy: -1.648 local terms energy: -72.422498 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -230.154307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172134 (E_RNA) where: Base-Base interactions energy: -153.833 where: short stacking energy: -71.985 Base-Backbone interact. energy: -0.524 local terms energy: -75.815222 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -185.233903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.233903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.411147 (E_RNA) where: Base-Base interactions energy: -114.119 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.013 local terms energy: -71.279635 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -199.695223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.695223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.067851 (E_RNA) where: Base-Base interactions energy: -141.633 where: short stacking energy: -54.949 Base-Backbone interact. energy: -0.768 local terms energy: -57.666625 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -6.304 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -185.452088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.452088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.474888 (E_RNA) where: Base-Base interactions energy: -121.242 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.575 local terms energy: -63.657660 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -182.487287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.487287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.502651 (E_RNA) where: Base-Base interactions energy: -114.456 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.319 local terms energy: -67.727139 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -191.876921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.000510 (E_RNA) where: Base-Base interactions energy: -118.908 where: short stacking energy: -63.237 Base-Backbone interact. energy: -0.234 local terms energy: -72.858245 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -155.566479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.566479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.591899 (E_RNA) where: Base-Base interactions energy: -105.671 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.506 local terms energy: -49.414404 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -3.953 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -244.904837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.904837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.944149 (E_RNA) where: Base-Base interactions energy: -158.129 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.936 local terms energy: -85.879267 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -243.253087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.699778 (E_RNA) where: Base-Base interactions energy: -161.081 where: short stacking energy: -66.565 Base-Backbone interact. energy: -0.747 local terms energy: -81.871349 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -219.660797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660797 (E_RNA) where: Base-Base interactions energy: -137.854 where: short stacking energy: -67.835 Base-Backbone interact. energy: -0.995 local terms energy: -80.811479 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -226.803045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.803045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.847218 (E_RNA) where: Base-Base interactions energy: -154.095 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.333 local terms energy: -72.418810 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -207.418412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.418412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.760497 (E_RNA) where: Base-Base interactions energy: -133.274 where: short stacking energy: -62.555 Base-Backbone interact. energy: 0.932 local terms energy: -75.417838 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -206.979425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.979425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.024475 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.145 local terms energy: -71.822303 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -183.914927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.914927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.926283 (E_RNA) where: Base-Base interactions energy: -118.446 where: short stacking energy: -56.080 Base-Backbone interact. energy: 0.523 local terms energy: -66.003513 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -178.611629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.611629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.624514 (E_RNA) where: Base-Base interactions energy: -113.167 where: short stacking energy: -42.965 Base-Backbone interact. energy: -1.778 local terms energy: -63.679411 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -167.401739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.520930 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -47.639 Base-Backbone interact. energy: -0.153 local terms energy: -59.352429 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -153.920110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.920110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.119437 (E_RNA) where: Base-Base interactions energy: -98.085 where: short stacking energy: -45.529 Base-Backbone interact. energy: -0.270 local terms energy: -55.763926 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -5.368 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -238.993479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.993479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.324724 (E_RNA) where: Base-Base interactions energy: -158.499 where: short stacking energy: -68.137 Base-Backbone interact. energy: -0.655 local terms energy: -80.171073 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -239.521696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.521696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.115066 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.073 local terms energy: -84.706596 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.593 (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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -232.792932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.792932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.587219 (E_RNA) where: Base-Base interactions energy: -157.022 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.912 local terms energy: -75.653396 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -216.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.976101 (E_RNA) where: Base-Base interactions energy: -140.711 where: short stacking energy: -70.999 Base-Backbone interact. energy: -2.484 local terms energy: -73.781399 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -206.314605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.314605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.767869 (E_RNA) where: Base-Base interactions energy: -139.177 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.140 local terms energy: -67.451014 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -210.151396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.151396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.266833 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.014 local terms energy: -81.021449 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -199.010898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.010898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.144610 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.905 local terms energy: -67.055759 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -170.550507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.550507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.229457 (E_RNA) where: Base-Base interactions energy: -110.540 where: short stacking energy: -51.345 Base-Backbone interact. energy: -0.191 local terms energy: -60.498881 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -170.082369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.149270 (E_RNA) where: Base-Base interactions energy: -113.519 where: short stacking energy: -58.167 Base-Backbone interact. energy: 0.318 local terms energy: -56.948834 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -4.786 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -151.045635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.045635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.045635 (E_RNA) where: Base-Base interactions energy: -90.361 where: short stacking energy: -34.070 Base-Backbone interact. energy: 0.022 local terms energy: -60.706334 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -244.044618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.044618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.195189 (E_RNA) where: Base-Base interactions energy: -158.194 where: short stacking energy: -70.050 Base-Backbone interact. energy: -0.070 local terms energy: -85.931334 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -241.518862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.518862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056489 (E_RNA) where: Base-Base interactions energy: -153.602 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.020 local terms energy: -88.435098 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -227.072464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.072464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.574940 (E_RNA) where: Base-Base interactions energy: -153.755 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.054 local terms energy: -73.765349 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -222.084916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.084916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.258828 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -69.243 Base-Backbone interact. energy: -1.116 local terms energy: -73.969853 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -231.597671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.597671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.984837 (E_RNA) where: Base-Base interactions energy: -161.652 where: short stacking energy: -75.832 Base-Backbone interact. energy: -0.001 local terms energy: -70.331518 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -22.826 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -200.037149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.037149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.083944 (E_RNA) where: Base-Base interactions energy: -127.724 where: short stacking energy: -64.710 Base-Backbone interact. energy: -1.404 local terms energy: -70.956762 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -198.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.190672 (E_RNA) where: Base-Base interactions energy: -131.117 where: short stacking energy: -54.884 Base-Backbone interact. energy: 0.789 local terms energy: -68.862507 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -190.689127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.689127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716107 (E_RNA) where: Base-Base interactions energy: -113.049 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.068 local terms energy: -77.599954 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -170.975946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.975946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.975946 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.103 local terms energy: -58.849813 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -144.878223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.878223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.937345 (E_RNA) where: Base-Base interactions energy: -88.005 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.497 local terms energy: -56.436043 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -237.163296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.163296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.914287 (E_RNA) where: Base-Base interactions energy: -150.128 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.687 local terms energy: -87.099120 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.751 (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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -246.164069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.164069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.221734 (E_RNA) where: Base-Base interactions energy: -170.378 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.005 local terms energy: -75.838795 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -235.275842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.275842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.328288 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -64.745 Base-Backbone interact. energy: 2.559 local terms energy: -77.701725 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -223.087834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.087834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.433587 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.049 local terms energy: -73.180529 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -213.653413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.653413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714981 (E_RNA) where: Base-Base interactions energy: -143.001 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.099 local terms energy: -70.614073 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -203.727930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.727930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.748263 (E_RNA) where: Base-Base interactions energy: -132.823 where: short stacking energy: -58.483 Base-Backbone interact. energy: -0.008 local terms energy: -70.917863 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -188.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.604219 (E_RNA) where: Base-Base interactions energy: -124.241 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.137 local terms energy: -64.225564 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -167.190862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.190862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.281453 (E_RNA) where: Base-Base interactions energy: -115.679 where: short stacking energy: -52.560 Base-Backbone interact. energy: -0.684 local terms energy: -50.918294 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -5.689 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -157.523252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.523252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.879601 (E_RNA) where: Base-Base interactions energy: -94.591 where: short stacking energy: -46.777 Base-Backbone interact. energy: 0.342 local terms energy: -63.630250 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -160.077378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.077378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388214 (E_RNA) where: Base-Base interactions energy: -95.864 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.181 local terms energy: -64.343338 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -237.677187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.677187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.517432 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -66.520 Base-Backbone interact. energy: 0.032 local terms energy: -74.875937 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -13.561 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -237.050126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.050126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.341035 (E_RNA) where: Base-Base interactions energy: -151.882 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.649 local terms energy: -84.809754 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -235.821735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.821735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.860962 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.001 local terms energy: -79.083539 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -222.571519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.571519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571519 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.334 local terms energy: -85.681026 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -226.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.044046 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -64.926 Base-Backbone interact. energy: -0.002 local terms energy: -77.781742 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -197.985696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.985696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.054101 (E_RNA) where: Base-Base interactions energy: -129.436 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.001 local terms energy: -68.617250 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -189.344057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.344057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.412962 (E_RNA) where: Base-Base interactions energy: -113.196 where: short stacking energy: -56.350 Base-Backbone interact. energy: -0.051 local terms energy: -76.166401 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -174.634488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.634488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.677991 (E_RNA) where: Base-Base interactions energy: -106.404 where: short stacking energy: -49.186 Base-Backbone interact. energy: -0.388 local terms energy: -67.885723 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -164.296724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.296724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.465038 (E_RNA) where: Base-Base interactions energy: -107.108 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.272 local terms energy: -57.084567 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -152.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.278432 (E_RNA) where: Base-Base interactions energy: -99.040 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.248 local terms energy: -52.989643 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -254.501298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.501298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.934414 (E_RNA) where: Base-Base interactions energy: -172.817 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.114 local terms energy: -82.003288 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -232.811299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.811299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.871777 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.001 local terms energy: -80.020101 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -200.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.692404 (E_RNA) where: Base-Base interactions energy: -122.793 where: short stacking energy: -52.362 Base-Backbone interact. energy: 0.100 local terms energy: -77.999117 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -238.108767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.108767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.476829 (E_RNA) where: Base-Base interactions energy: -162.299 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.400 local terms energy: -75.778196 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -217.547904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.547904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.175923 (E_RNA) where: Base-Base interactions energy: -146.299 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.305 local terms energy: -71.571466 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. 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: -182.921173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.921173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.987296 (E_RNA) where: Base-Base interactions energy: -116.482 where: short stacking energy: -54.834 Base-Backbone interact. energy: 0.184 local terms energy: -66.689111 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -192.975087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.975087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.055082 (E_RNA) where: Base-Base interactions energy: -126.149 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.467 local terms energy: -66.440038 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -165.996966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.996966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.374639 (E_RNA) where: Base-Base interactions energy: -92.023 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.669 local terms energy: -73.682849 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -12.629 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: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -172.013712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.013712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.042084 (E_RNA) where: Base-Base interactions energy: -109.735 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.592 local terms energy: -61.715391 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -146.419097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.419097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.608925 (E_RNA) where: Base-Base interactions energy: -92.295 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.298 local terms energy: -54.016437 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -247.792848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.792848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.852269 (E_RNA) where: Base-Base interactions energy: -165.726 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.491 local terms energy: -81.635397 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -235.168270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.332759 (E_RNA) where: Base-Base interactions energy: -152.072 where: short stacking energy: -67.010 Base-Backbone interact. energy: -0.163 local terms energy: -84.098502 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -214.582187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.582187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.587646 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.346 local terms energy: -70.863393 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -220.235695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.235695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.398521 (E_RNA) where: Base-Base interactions energy: -149.151 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.597 local terms energy: -70.650427 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -224.215353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.215353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.831061 (E_RNA) where: Base-Base interactions energy: -149.759 where: short stacking energy: -70.870 Base-Backbone interact. energy: -0.404 local terms energy: -74.668260 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -186.568260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.568260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.568260 (E_RNA) where: Base-Base interactions energy: -120.005 where: short stacking energy: -51.124 Base-Backbone interact. energy: 0.214 local terms energy: -66.777563 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -178.535054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.535054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.645643 (E_RNA) where: Base-Base interactions energy: -109.495 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.131 local terms energy: -69.019171 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -151.269069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.399489 (E_RNA) where: Base-Base interactions energy: -90.852 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.382 local terms energy: -60.165852 where: bonds (distance) C4'-P energy: -9.803 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -163.319442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.319442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.563401 (E_RNA) where: Base-Base interactions energy: -101.074 where: short stacking energy: -51.109 Base-Backbone interact. energy: -0.055 local terms energy: -62.434224 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -154.314272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.314272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.351353 (E_RNA) where: Base-Base interactions energy: -88.711 where: short stacking energy: -39.374 Base-Backbone interact. energy: 0.245 local terms energy: -65.885085 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -241.107568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.173862 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -73.060 Base-Backbone interact. energy: -0.583 local terms energy: -80.686041 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -237.604372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.604372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.625302 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.262 local terms energy: -72.229520 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -238.444826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.444826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.444826 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -67.972 Base-Backbone interact. energy: -0.698 local terms energy: -81.641405 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -211.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.034858 (E_RNA) where: Base-Base interactions energy: -138.398 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.331 local terms energy: -73.306233 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -203.467195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.467195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.757887 (E_RNA) where: Base-Base interactions energy: -127.917 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.983 local terms energy: -74.858543 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -191.929152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.929152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.039485 (E_RNA) where: Base-Base interactions energy: -123.039 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.043 local terms energy: -68.957251 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -185.625884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.625884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.644580 (E_RNA) where: Base-Base interactions energy: -119.686 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.257 local terms energy: -65.701676 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -171.117686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.117686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.267958 (E_RNA) where: Base-Base interactions energy: -102.402 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.150 local terms energy: -68.716257 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -155.058159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.058159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.082780 (E_RNA) where: Base-Base interactions energy: -87.159 where: short stacking energy: -39.839 Base-Backbone interact. energy: 0.316 local terms energy: -68.239100 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -154.832338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.832338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.850954 (E_RNA) where: Base-Base interactions energy: -92.096 where: short stacking energy: -39.453 Base-Backbone interact. energy: -1.004 local terms energy: -61.751293 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -246.969474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.969474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.596508 (E_RNA) where: Base-Base interactions energy: -164.319 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.003 local terms energy: -83.274655 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -239.115016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.115016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.647253 (E_RNA) where: Base-Base interactions energy: -153.380 where: short stacking energy: -67.330 Base-Backbone interact. energy: -0.002 local terms energy: -86.265138 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -233.396773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.396773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.472754 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.384 local terms energy: -74.659664 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -235.883143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.883143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021111 (E_RNA) where: Base-Base interactions energy: -157.215 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.863 local terms energy: -77.942976 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -218.548278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.548278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979856 (E_RNA) where: Base-Base interactions energy: -141.864 where: short stacking energy: -57.943 Base-Backbone interact. energy: -0.194 local terms energy: -76.921488 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -195.890298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.890298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.890298 (E_RNA) where: Base-Base interactions energy: -121.998 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.240 local terms energy: -73.652363 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -182.379900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.379900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.420364 (E_RNA) where: Base-Base interactions energy: -109.552 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.122 local terms energy: -72.746746 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -156.090277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.090277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.090277 (E_RNA) where: Base-Base interactions energy: -93.979 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.398 local terms energy: -61.713874 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -176.484080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.572016 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.007 local terms energy: -56.966197 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -160.318154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.318154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.318154 (E_RNA) where: Base-Base interactions energy: -98.793 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.099 local terms energy: -61.426842 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -248.583524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.583524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.692976 (E_RNA) where: Base-Base interactions energy: -167.240 where: short stacking energy: -81.108 Base-Backbone interact. energy: -0.299 local terms energy: -81.153834 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -222.545001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.482714 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.126 local terms energy: -71.258639 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -237.008058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.008058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110907 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.859 local terms energy: -75.633919 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -223.273081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.273081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.470656 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.907 local terms energy: -77.253394 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -201.425479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437812 (E_RNA) where: Base-Base interactions energy: -123.621 where: short stacking energy: -62.002 Base-Backbone interact. energy: -0.022 local terms energy: -77.794357 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -186.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.033275 (E_RNA) where: Base-Base interactions energy: -125.431 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.125 local terms energy: -61.477431 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -198.674240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.674240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.762674 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -49.657 Base-Backbone interact. energy: -0.094 local terms energy: -68.648927 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -168.495119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.495119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.764362 (E_RNA) where: Base-Base interactions energy: -104.221 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.199 local terms energy: -64.343397 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -176.374255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.374255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.437728 (E_RNA) where: Base-Base interactions energy: -107.620 where: short stacking energy: -54.998 Base-Backbone interact. energy: 0.184 local terms energy: -69.001049 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -160.375197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.375197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.474228 (E_RNA) where: Base-Base interactions energy: -95.021 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.050 local terms energy: -65.403172 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -248.036373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.036373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.544430 (E_RNA) where: Base-Base interactions energy: -166.586 where: short stacking energy: -76.130 Base-Backbone interact. energy: -1.531 local terms energy: -80.427185 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.508 (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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -242.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.361439 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.023 local terms energy: -80.231052 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -231.928185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.928185 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -75.586 Base-Backbone interact. energy: 1.778 local terms energy: -74.721057 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -216.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.053186 (E_RNA) where: Base-Base interactions energy: -148.668 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.166 local terms energy: -68.219451 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -208.545940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.545940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.580433 (E_RNA) where: Base-Base interactions energy: -135.620 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.281 local terms energy: -72.678779 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -207.255062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.255062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.304080 (E_RNA) where: Base-Base interactions energy: -124.371 where: short stacking energy: -63.148 Base-Backbone interact. energy: 0.555 local terms energy: -83.488731 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -170.168239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.168239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.226227 (E_RNA) where: Base-Base interactions energy: -104.998 where: short stacking energy: -42.939 Base-Backbone interact. energy: -0.154 local terms energy: -65.073969 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -186.325042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.325042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.423070 (E_RNA) where: Base-Base interactions energy: -116.539 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.403 local terms energy: -69.481295 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -175.046768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.046768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.156321 (E_RNA) where: Base-Base interactions energy: -100.552 where: short stacking energy: -48.090 Base-Backbone interact. energy: -0.033 local terms energy: -74.571136 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -156.616790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.616790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.626767 (E_RNA) where: Base-Base interactions energy: -96.356 where: short stacking energy: -44.966 Base-Backbone interact. energy: -0.012 local terms energy: -60.258739 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -244.898558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.898558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.023494 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.037 local terms energy: -84.233043 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -233.671743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.671743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.024906 (E_RNA) where: Base-Base interactions energy: -159.446 where: short stacking energy: -73.033 Base-Backbone interact. energy: -0.952 local terms energy: -73.626942 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -224.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.438351 (E_RNA) where: Base-Base interactions energy: -145.454 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.469 local terms energy: -78.515116 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -207.910847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.910847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.877083 (E_RNA) where: Base-Base interactions energy: -138.711 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.172 local terms energy: -69.994411 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -16.509 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -228.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.216118 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.236 local terms energy: -76.270531 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -191.071733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.071733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.098786 (E_RNA) where: Base-Base interactions energy: -118.146 where: short stacking energy: -61.173 Base-Backbone interact. energy: 0.279 local terms energy: -73.231036 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -179.218928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.218928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.296724 (E_RNA) where: Base-Base interactions energy: -114.320 where: short stacking energy: -48.042 Base-Backbone interact. energy: -0.145 local terms energy: -64.831257 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -188.543192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.543192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.584548 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -57.226 Base-Backbone interact. energy: -0.237 local terms energy: -58.515859 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -167.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.257383 (E_RNA) where: Base-Base interactions energy: -103.565 where: short stacking energy: -38.500 Base-Backbone interact. energy: -0.163 local terms energy: -63.529311 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -163.425738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.425738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.451436 (E_RNA) where: Base-Base interactions energy: -105.711 where: short stacking energy: -47.517 Base-Backbone interact. energy: -2.379 local terms energy: -55.360715 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -242.756521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.756521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152506 (E_RNA) where: Base-Base interactions energy: -164.482 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.538 local terms energy: -78.132626 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -237.091093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.091093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.721045 (E_RNA) where: Base-Base interactions energy: -162.904 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.152 local terms energy: -74.664659 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -220.252654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.252654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.735456 (E_RNA) where: Base-Base interactions energy: -136.654 where: short stacking energy: -62.255 Base-Backbone interact. energy: -0.005 local terms energy: -84.075896 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -222.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.465157 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -59.152 Base-Backbone interact. energy: -1.209 local terms energy: -78.048177 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -212.541070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.541070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.587037 (E_RNA) where: Base-Base interactions energy: -142.189 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.075 local terms energy: -70.322769 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -193.551888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.551888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.596986 (E_RNA) where: Base-Base interactions energy: -127.171 where: short stacking energy: -61.024 Base-Backbone interact. energy: 0.662 local terms energy: -67.088235 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -167.588573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.763386 (E_RNA) where: Base-Base interactions energy: -98.447 where: short stacking energy: -45.733 Base-Backbone interact. energy: -0.174 local terms energy: -69.141912 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -171.203176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.203176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.371935 (E_RNA) where: Base-Base interactions energy: -102.988 where: short stacking energy: -51.969 Base-Backbone interact. energy: 0.680 local terms energy: -69.063888 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -148.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.640938 (E_RNA) where: Base-Base interactions energy: -88.211 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.447 local terms energy: -59.982967 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -151.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.106461 (E_RNA) where: Base-Base interactions energy: -95.260 where: short stacking energy: -39.654 Base-Backbone interact. energy: 0.621 local terms energy: -57.467067 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -241.836099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.836099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.935318 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.011 local terms energy: -90.133900 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -245.843039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.843039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.462499 (E_RNA) where: Base-Base interactions energy: -166.865 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.005 local terms energy: -79.593263 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -214.873533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.873533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.716170 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.006 local terms energy: -73.099616 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -15.831 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -215.692346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.907304 (E_RNA) where: Base-Base interactions energy: -143.186 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.002 local terms energy: -72.719418 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -177.331405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.331405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.484817 (E_RNA) where: Base-Base interactions energy: -107.387 where: short stacking energy: -46.474 Base-Backbone interact. energy: -1.797 local terms energy: -68.300828 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -200.743218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.743218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.750265 (E_RNA) where: Base-Base interactions energy: -134.012 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.067 local terms energy: -66.670517 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -164.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.021257 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.284 local terms energy: -65.076360 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -168.179640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.179640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.267399 (E_RNA) where: Base-Base interactions energy: -104.437 where: short stacking energy: -46.217 Base-Backbone interact. energy: -0.075 local terms energy: -63.754977 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -164.628435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.628435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.689973 (E_RNA) where: Base-Base interactions energy: -102.014 where: short stacking energy: -39.502 Base-Backbone interact. energy: 0.984 local terms energy: -63.659644 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -155.444322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.444322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.514905 (E_RNA) where: Base-Base interactions energy: -98.984 where: short stacking energy: -49.439 Base-Backbone interact. energy: 0.301 local terms energy: -56.831970 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -244.157923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.157923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.428721 (E_RNA) where: Base-Base interactions energy: -164.645 where: short stacking energy: -75.068 Base-Backbone interact. energy: -0.098 local terms energy: -79.685917 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -233.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.245862 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -73.530 Base-Backbone interact. energy: 0.102 local terms energy: -83.223101 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -234.014570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.014570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.391692 (E_RNA) where: Base-Base interactions energy: -157.136 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.392 local terms energy: -76.864310 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -211.624845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.624845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.680522 (E_RNA) where: Base-Base interactions energy: -134.236 where: short stacking energy: -62.930 Base-Backbone interact. energy: -0.009 local terms energy: -77.435456 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -166.535076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.535076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.553188 (E_RNA) where: Base-Base interactions energy: -105.876 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.501 local terms energy: -60.176289 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -8.964 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -211.819605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.819605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.346516 (E_RNA) where: Base-Base interactions energy: -141.109 where: short stacking energy: -55.087 Base-Backbone interact. energy: -0.662 local terms energy: -70.574793 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -179.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.318643 (E_RNA) where: Base-Base interactions energy: -112.429 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.195 local terms energy: -66.694174 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -185.762570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.762570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.772701 (E_RNA) where: Base-Base interactions energy: -126.588 where: short stacking energy: -65.531 Base-Backbone interact. energy: 2.042 local terms energy: -61.227017 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -4.086 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -160.237189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.237189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.474947 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -48.933 Base-Backbone interact. energy: -0.243 local terms energy: -57.235023 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -148.194390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.194390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.238414 (E_RNA) where: Base-Base interactions energy: -83.953 where: short stacking energy: -36.734 Base-Backbone interact. energy: -1.579 local terms energy: -62.705971 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -240.047091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.047091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.294148 (E_RNA) where: Base-Base interactions energy: -155.022 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.204 local terms energy: -85.068086 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -233.371140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.371140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.945308 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -65.021 Base-Backbone interact. energy: -1.540 local terms energy: -74.682020 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.574 (S_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: 192 Temperature: 1.000000 Total energy: -237.558976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.558976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417342 (E_RNA) where: Base-Base interactions energy: -156.177 where: short stacking energy: -73.425 Base-Backbone interact. energy: -0.369 local terms energy: -81.870891 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -212.114764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.114764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207022 (E_RNA) where: Base-Base interactions energy: -137.159 where: short stacking energy: -56.953 Base-Backbone interact. energy: -1.049 local terms energy: -73.999161 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -227.836157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.151964 (E_RNA) where: Base-Base interactions energy: -147.008 where: short stacking energy: -63.528 Base-Backbone interact. energy: -1.290 local terms energy: -79.854105 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -193.858286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.858286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.040764 (E_RNA) where: Base-Base interactions energy: -119.456 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.209 local terms energy: -74.375479 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -220.038753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.038753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.252033 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -72.131 Base-Backbone interact. energy: 0.822 local terms energy: -79.274163 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -158.784530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.784530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.827165 (E_RNA) where: Base-Base interactions energy: -97.179 where: short stacking energy: -33.223 Base-Backbone interact. energy: -0.168 local terms energy: -61.480091 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -156.042524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.042524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129596 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.175 local terms energy: -50.059408 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -184.925813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.925813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991203 (E_RNA) where: Base-Base interactions energy: -113.606 where: short stacking energy: -51.995 Base-Backbone interact. energy: -1.112 local terms energy: -70.273635 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -248.043553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.043553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.310320 (E_RNA) where: Base-Base interactions energy: -163.513 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.612 local terms energy: -84.185266 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -235.959402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.959402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.342258 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -67.285 Base-Backbone interact. energy: -0.432 local terms energy: -76.778864 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -232.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.668697 (E_RNA) where: Base-Base interactions energy: -158.828 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.003 local terms energy: -73.837955 where: bonds (distance) C4'-P energy: -7.856 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -212.518810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.518810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.901051 (E_RNA) where: Base-Base interactions energy: -148.427 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.137 local terms energy: -64.336351 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -201.895470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.895470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.897015 (E_RNA) where: Base-Base interactions energy: -132.196 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.619 local terms energy: -69.082102 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -207.682142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.682142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.098372 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.165 local terms energy: -70.879539 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.416 (S_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: 193 Temperature: 1.200000 Total energy: -180.237911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.237911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.444934 (E_RNA) where: Base-Base interactions energy: -125.319 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.015 local terms energy: -55.111237 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -4.084 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -171.648738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.690697 (E_RNA) where: Base-Base interactions energy: -105.748 where: short stacking energy: -49.853 Base-Backbone interact. energy: -1.345 local terms energy: -64.597433 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -151.248661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.248661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.406883 (E_RNA) where: Base-Base interactions energy: -96.113 where: short stacking energy: -42.342 Base-Backbone interact. energy: -0.117 local terms energy: -55.177372 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -158.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.921658 (E_RNA) where: Base-Base interactions energy: -98.127 where: short stacking energy: -46.329 Base-Backbone interact. energy: -0.347 local terms energy: -60.447431 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -242.526924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.526924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.625662 (E_RNA) where: Base-Base interactions energy: -156.931 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.280 local terms energy: -85.414983 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -234.318308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.318308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.675363 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -65.408 Base-Backbone interact. energy: -3.625 local terms energy: -81.012198 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -227.648984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.648984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.270825 (E_RNA) where: Base-Base interactions energy: -153.236 where: short stacking energy: -65.512 Base-Backbone interact. energy: 0.448 local terms energy: -75.483431 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -231.071634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.071634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.453685 (E_RNA) where: Base-Base interactions energy: -158.982 where: short stacking energy: -68.590 Base-Backbone interact. energy: 0.413 local terms energy: -72.884879 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -197.725097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.725097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.166945 (E_RNA) where: Base-Base interactions energy: -127.321 where: short stacking energy: -51.618 Base-Backbone interact. energy: -2.465 local terms energy: -68.380589 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -218.764711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779709 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -57.984 Base-Backbone interact. energy: -0.176 local terms energy: -70.592183 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -160.391970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.391970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.463243 (E_RNA) where: Base-Base interactions energy: -100.923 where: short stacking energy: -49.277 Base-Backbone interact. energy: -0.047 local terms energy: -59.493513 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -164.917598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.917598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.045924 (E_RNA) where: Base-Base interactions energy: -102.918 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.141 local terms energy: -61.986945 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -166.573759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.573759 (E_RNA) where: Base-Base interactions energy: -103.401 where: short stacking energy: -51.925 Base-Backbone interact. energy: -0.168 local terms energy: -63.004629 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -148.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.825984 (E_RNA) where: Base-Base interactions energy: -95.338 where: short stacking energy: -47.062 Base-Backbone interact. energy: -0.718 local terms energy: -52.770432 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -250.102412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.102412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.504195 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.348 local terms energy: -84.354309 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -241.185930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.185930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.763553 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -70.021 Base-Backbone interact. energy: -0.729 local terms energy: -78.252321 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -241.346337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.587821 (E_RNA) where: Base-Base interactions energy: -161.425 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.102 local terms energy: -80.060486 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -225.910830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.910830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.180893 (E_RNA) where: Base-Base interactions energy: -143.200 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.060 local terms energy: -82.920673 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -220.322041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.322041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547447 (E_RNA) where: Base-Base interactions energy: -144.824 where: short stacking energy: -66.062 Base-Backbone interact. energy: -1.538 local terms energy: -74.185394 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -219.699911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.699911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.875901 (E_RNA) where: Base-Base interactions energy: -143.896 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.004 local terms energy: -75.976056 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -169.925108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.925108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.967544 (E_RNA) where: Base-Base interactions energy: -105.666 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.216 local terms energy: -64.085327 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -174.328856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.859330 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -46.823 Base-Backbone interact. energy: -0.842 local terms energy: -60.431945 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -169.863105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.863105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.294466 (E_RNA) where: Base-Base interactions energy: -106.523 where: short stacking energy: -50.153 Base-Backbone interact. energy: -0.310 local terms energy: -63.461549 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -156.464905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.464905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.467500 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.225 local terms energy: -57.893091 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -249.549936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.549936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.764428 (E_RNA) where: Base-Base interactions energy: -173.040 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.120 local terms energy: -76.604052 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -236.188436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.188436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.492055 (E_RNA) where: Base-Base interactions energy: -160.004 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.516 local terms energy: -75.972154 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -237.037614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.037614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.406403 (E_RNA) where: Base-Base interactions energy: -159.691 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.378 local terms energy: -77.336633 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -231.091400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.390298 (E_RNA) where: Base-Base interactions energy: -152.924 where: short stacking energy: -72.119 Base-Backbone interact. energy: -0.033 local terms energy: -78.432955 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -214.978790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.978790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.010497 (E_RNA) where: Base-Base interactions energy: -143.755 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.295 local terms energy: -70.960775 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -195.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.151613 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -62.726 Base-Backbone interact. energy: 0.605 local terms energy: -66.894841 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -171.679844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.679844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.684651 (E_RNA) where: Base-Base interactions energy: -107.645 where: short stacking energy: -47.475 Base-Backbone interact. energy: -0.005 local terms energy: -64.034496 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -179.843762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.843762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.943712 (E_RNA) where: Base-Base interactions energy: -111.820 where: short stacking energy: -57.663 Base-Backbone interact. energy: -0.395 local terms energy: -67.728533 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -176.513739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.513739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.942693 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.579 local terms energy: -60.858872 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -149.351095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.351095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.367719 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -41.395 Base-Backbone interact. energy: -1.326 local terms energy: -52.961489 where: bonds (distance) C4'-P energy: -8.445 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -246.722459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.722459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.148931 (E_RNA) where: Base-Base interactions energy: -168.969 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.001 local terms energy: -78.179135 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -224.420754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.525603 (E_RNA) where: Base-Base interactions energy: -149.182 where: short stacking energy: -66.471 Base-Backbone interact. energy: -2.291 local terms energy: -73.052670 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -233.458691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.458691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.576633 (E_RNA) where: Base-Base interactions energy: -160.482 where: short stacking energy: -66.785 Base-Backbone interact. energy: -0.017 local terms energy: -73.077397 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -224.969794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.969794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.053685 (E_RNA) where: Base-Base interactions energy: -156.003 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.385 local terms energy: -68.665968 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -214.703683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.703683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.053933 (E_RNA) where: Base-Base interactions energy: -137.672 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.221 local terms energy: -77.160905 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -221.363690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.363690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.411410 (E_RNA) where: Base-Base interactions energy: -144.419 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.294 local terms energy: -76.697596 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -182.177642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.581071 (E_RNA) where: Base-Base interactions energy: -118.456 where: short stacking energy: -52.991 Base-Backbone interact. energy: 0.042 local terms energy: -64.167104 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -190.157628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.157628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.479484 (E_RNA) where: Base-Base interactions energy: -122.430 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.247 local terms energy: -67.802379 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -169.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.279360 (E_RNA) where: Base-Base interactions energy: -114.047 where: short stacking energy: -48.866 Base-Backbone interact. energy: -1.543 local terms energy: -53.688966 where: bonds (distance) C4'-P energy: -9.348 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -5.382 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -169.279536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.279536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.506096 (E_RNA) where: Base-Base interactions energy: -110.049 where: short stacking energy: -50.322 Base-Backbone interact. energy: -0.500 local terms energy: -58.957324 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -243.599745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.920478 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.004 local terms energy: -76.730648 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -223.702030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.702030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031193 (E_RNA) where: Base-Base interactions energy: -147.395 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.043 local terms energy: -76.593415 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -235.551577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.551577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.729352 (E_RNA) where: Base-Base interactions energy: -157.048 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.886 local terms energy: -77.794574 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -232.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039731 (E_RNA) where: Base-Base interactions energy: -154.232 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.048 local terms energy: -78.759444 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -210.410401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.410401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439822 (E_RNA) where: Base-Base interactions energy: -135.687 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.895 local terms energy: -73.857490 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -213.448430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.448430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.537198 (E_RNA) where: Base-Base interactions energy: -135.281 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.250 local terms energy: -78.006078 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -205.721042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.723223 (E_RNA) where: Base-Base interactions energy: -139.167 where: short stacking energy: -60.501 Base-Backbone interact. energy: -0.171 local terms energy: -66.384461 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -177.140384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.140384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.180330 (E_RNA) where: Base-Base interactions energy: -108.763 where: short stacking energy: -54.473 Base-Backbone interact. energy: 1.034 local terms energy: -69.451525 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -182.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.183289 (E_RNA) where: Base-Base interactions energy: -114.254 where: short stacking energy: -58.563 Base-Backbone interact. energy: -0.195 local terms energy: -68.734262 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -141.591676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.591676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.769882 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.681 local terms energy: -49.651832 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -249.504170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.504170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.944648 (E_RNA) where: Base-Base interactions energy: -164.074 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.003 local terms energy: -85.867577 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -233.916986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.916986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369747 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.779 local terms energy: -78.463362 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -208.364668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.364668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.364668 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -64.667 Base-Backbone interact. energy: -0.014 local terms energy: -76.597670 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -220.257254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.278428 (E_RNA) where: Base-Base interactions energy: -148.954 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.109 local terms energy: -71.215947 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -228.691033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.691033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.088185 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -64.448 Base-Backbone interact. energy: -0.850 local terms energy: -78.405104 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -208.251072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.251072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332449 (E_RNA) where: Base-Base interactions energy: -135.509 where: short stacking energy: -61.450 Base-Backbone interact. energy: -0.619 local terms energy: -72.204919 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -174.094755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.113877 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -56.813 Base-Backbone interact. energy: -1.015 local terms energy: -57.786333 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -176.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.433839 (E_RNA) where: Base-Base interactions energy: -121.372 where: short stacking energy: -52.504 Base-Backbone interact. energy: -0.844 local terms energy: -54.218060 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -157.046317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.046317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.092464 (E_RNA) where: Base-Base interactions energy: -107.616 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.102 local terms energy: -49.374910 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -5.069 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -149.129918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.129918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.347512 (E_RNA) where: Base-Base interactions energy: -95.971 where: short stacking energy: -49.809 Base-Backbone interact. energy: 0.570 local terms energy: -53.946365 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -230.686514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.686514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.707203 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.924 local terms energy: -80.036775 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -242.825658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.825658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.048163 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -71.066 Base-Backbone interact. energy: -0.171 local terms energy: -85.769132 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -232.392782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.392782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513166 (E_RNA) where: Base-Base interactions energy: -155.940 where: short stacking energy: -67.389 Base-Backbone interact. energy: -1.775 local terms energy: -74.798021 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -211.606345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.606345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.666550 (E_RNA) where: Base-Base interactions energy: -141.252 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.151 local terms energy: -70.263179 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -219.541873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.541873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.684543 (E_RNA) where: Base-Base interactions energy: -150.957 where: short stacking energy: -73.817 Base-Backbone interact. energy: -1.398 local terms energy: -67.329696 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -218.418876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.862019 (E_RNA) where: Base-Base interactions energy: -156.828 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.006 local terms energy: -62.027106 where: bonds (distance) C4'-P energy: -7.365 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.443 (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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -179.819255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.819255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.844610 (E_RNA) where: Base-Base interactions energy: -120.881 where: short stacking energy: -54.436 Base-Backbone interact. energy: 1.331 local terms energy: -60.293761 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -160.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.085369 (E_RNA) where: Base-Base interactions energy: -97.396 where: short stacking energy: -47.182 Base-Backbone interact. energy: -0.320 local terms energy: -63.369017 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -179.234791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.234791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.498122 (E_RNA) where: Base-Base interactions energy: -114.237 where: short stacking energy: -50.782 Base-Backbone interact. energy: -0.550 local terms energy: -64.711109 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -155.263659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.263659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.366051 (E_RNA) where: Base-Base interactions energy: -100.202 where: short stacking energy: -50.050 Base-Backbone interact. energy: 0.640 local terms energy: -55.803818 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -231.824271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.824271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.936046 (E_RNA) where: Base-Base interactions energy: -142.091 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.254 local terms energy: -89.590948 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -241.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.396581 (E_RNA) where: Base-Base interactions energy: -168.827 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.091 local terms energy: -72.479138 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -222.831128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.831128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.912536 (E_RNA) where: Base-Base interactions energy: -147.497 where: short stacking energy: -62.377 Base-Backbone interact. energy: -1.530 local terms energy: -73.885634 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -235.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.481512 (E_RNA) where: Base-Base interactions energy: -158.820 where: short stacking energy: -74.481 Base-Backbone interact. energy: -1.394 local terms energy: -75.267623 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -219.207133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.207133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.482851 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.873 local terms energy: -68.958213 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -226.680886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.680886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049310 (E_RNA) where: Base-Base interactions energy: -149.347 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.200 local terms energy: -77.501953 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -209.872381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.872381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219005 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.051 local terms energy: -64.978366 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -158.791292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.791292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.924505 (E_RNA) where: Base-Base interactions energy: -99.515 where: short stacking energy: -46.643 Base-Backbone interact. energy: -0.141 local terms energy: -59.268553 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -172.773398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.773398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.889614 (E_RNA) where: Base-Base interactions energy: -110.602 where: short stacking energy: -53.784 Base-Backbone interact. energy: -0.057 local terms energy: -62.230442 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -168.848864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.848864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.857022 (E_RNA) where: Base-Base interactions energy: -109.979 where: short stacking energy: -46.656 Base-Backbone interact. energy: -0.270 local terms energy: -58.607963 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -245.399386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.399386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.753908 (E_RNA) where: Base-Base interactions energy: -165.349 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.151 local terms energy: -80.253899 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -213.261660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.261660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.313452 (E_RNA) where: Base-Base interactions energy: -137.901 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.289 local terms energy: -75.123662 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -236.071445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181216 (E_RNA) where: Base-Base interactions energy: -160.320 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.087 local terms energy: -75.774437 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -210.585741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.585741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629067 (E_RNA) where: Base-Base interactions energy: -139.808 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.633 local terms energy: -70.188031 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -7.951 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -232.190826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.190826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.216885 (E_RNA) where: Base-Base interactions energy: -153.754 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.196 local terms energy: -78.266357 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -226.325980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838513 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.106 local terms energy: -72.320910 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -189.410323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.410323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.651994 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -58.834 Base-Backbone interact. energy: 0.070 local terms energy: -68.685532 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -174.330152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.330152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.663090 (E_RNA) where: Base-Base interactions energy: -114.340 where: short stacking energy: -46.589 Base-Backbone interact. energy: -0.265 local terms energy: -60.057814 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -182.949997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.949997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.828531 (E_RNA) where: Base-Base interactions energy: -123.365 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.071 local terms energy: -60.392766 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -13.317 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -162.257933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.257933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.168333 (E_RNA) where: Base-Base interactions energy: -104.987 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.543 local terms energy: -57.637838 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -242.414053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.868014 (E_RNA) where: Base-Base interactions energy: -168.424 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.004 local terms energy: -74.440300 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -244.016104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.016104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.206513 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.097 local terms energy: -83.398035 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -227.717404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.717404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.763621 (E_RNA) where: Base-Base interactions energy: -154.332 where: short stacking energy: -70.554 Base-Backbone interact. energy: 0.425 local terms energy: -73.856341 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -221.214486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.455405 (E_RNA) where: Base-Base interactions energy: -147.886 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.174 local terms energy: -73.395208 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -202.563077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.654251 (E_RNA) where: Base-Base interactions energy: -129.575 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.038 local terms energy: -73.041154 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -166.945108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.945108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.945108 (E_RNA) where: Base-Base interactions energy: -97.927 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.409 local terms energy: -68.609617 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -192.194807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.194807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.255017 (E_RNA) where: Base-Base interactions energy: -117.082 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.272 local terms energy: -74.901284 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -189.418074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.418074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.502209 (E_RNA) where: Base-Base interactions energy: -127.917 where: short stacking energy: -62.497 Base-Backbone interact. energy: -0.093 local terms energy: -61.492542 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -184.137836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.137836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.169356 (E_RNA) where: Base-Base interactions energy: -119.149 where: short stacking energy: -51.002 Base-Backbone interact. energy: 0.643 local terms energy: -65.663528 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -167.054998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.478317 (E_RNA) where: Base-Base interactions energy: -105.406 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.743 local terms energy: -61.329622 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -8.231 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -253.236524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.236524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.493238 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.153 local terms energy: -88.583739 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -241.128173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.128173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.510627 (E_RNA) where: Base-Base interactions energy: -163.291 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.126 local terms energy: -78.093684 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -238.777087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.222026 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.267 local terms energy: -78.248060 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -221.866901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.866901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.899783 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.024 local terms energy: -77.088067 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -213.735038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.869133 (E_RNA) where: Base-Base interactions energy: -135.469 where: short stacking energy: -62.548 Base-Backbone interact. energy: -0.901 local terms energy: -77.499596 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -169.701444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.701444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.701444 (E_RNA) where: Base-Base interactions energy: -102.050 where: short stacking energy: -51.699 Base-Backbone interact. energy: -0.492 local terms energy: -67.159566 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -191.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647311 (E_RNA) where: Base-Base interactions energy: -123.399 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.090 local terms energy: -68.157681 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -180.835301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.835301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.876605 (E_RNA) where: Base-Base interactions energy: -117.744 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.142 local terms energy: -62.990167 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -182.685654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.685654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.685654 (E_RNA) where: Base-Base interactions energy: -115.223 where: short stacking energy: -51.174 Base-Backbone interact. energy: -0.070 local terms energy: -67.392600 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -164.249895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.249895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357340 (E_RNA) where: Base-Base interactions energy: -98.946 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.104 local terms energy: -65.307636 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -226.956544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.956544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.063430 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -68.315 Base-Backbone interact. energy: 1.337 local terms energy: -74.534915 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -237.547892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.547892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.725385 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -73.211 Base-Backbone interact. energy: -0.050 local terms energy: -80.344062 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -227.523923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.523923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.544786 (E_RNA) where: Base-Base interactions energy: -149.027 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.276 local terms energy: -78.241464 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -245.549033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.549033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.859357 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.002 local terms energy: -83.752237 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -201.352473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.352473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.420096 (E_RNA) where: Base-Base interactions energy: -129.286 where: short stacking energy: -63.289 Base-Backbone interact. energy: -0.423 local terms energy: -71.710983 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -186.472849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.472849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640579 (E_RNA) where: Base-Base interactions energy: -120.703 where: short stacking energy: -53.454 Base-Backbone interact. energy: 1.055 local terms energy: -66.992525 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -175.109653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.109653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.194187 (E_RNA) where: Base-Base interactions energy: -109.549 where: short stacking energy: -55.560 Base-Backbone interact. energy: -0.408 local terms energy: -65.237580 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -163.252500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.252500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.276724 (E_RNA) where: Base-Base interactions energy: -102.073 where: short stacking energy: -50.176 Base-Backbone interact. energy: -1.664 local terms energy: -59.540128 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -181.783212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.783212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.858247 (E_RNA) where: Base-Base interactions energy: -118.582 where: short stacking energy: -52.228 Base-Backbone interact. energy: -1.738 local terms energy: -61.537414 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -159.073944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.073944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.073944 (E_RNA) where: Base-Base interactions energy: -94.683 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.038 local terms energy: -64.353723 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -250.175069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.175069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.441106 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.294 local terms energy: -91.229462 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -241.145034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.145034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.277326 (E_RNA) where: Base-Base interactions energy: -158.087 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.604 local terms energy: -82.585951 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -228.665538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.665538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.849771 (E_RNA) where: Base-Base interactions energy: -152.393 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.529 local terms energy: -75.928427 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -224.385315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.385315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.407278 (E_RNA) where: Base-Base interactions energy: -148.065 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.145 local terms energy: -77.197636 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -193.702160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.702160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.737446 (E_RNA) where: Base-Base interactions energy: -125.901 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.139 local terms energy: -67.697374 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -200.730490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.730490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.765309 (E_RNA) where: Base-Base interactions energy: -132.094 where: short stacking energy: -62.303 Base-Backbone interact. energy: 0.633 local terms energy: -69.304754 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -210.796738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.093965 (E_RNA) where: Base-Base interactions energy: -142.913 where: short stacking energy: -60.018 Base-Backbone interact. energy: -0.668 local terms energy: -67.512534 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -192.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.033103 (E_RNA) where: Base-Base interactions energy: -129.954 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.276 local terms energy: -62.803309 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -160.454537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.454537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.468773 (E_RNA) where: Base-Base interactions energy: -101.140 where: short stacking energy: -49.634 Base-Backbone interact. energy: -0.030 local terms energy: -59.298638 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -167.874746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.874746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.915178 (E_RNA) where: Base-Base interactions energy: -103.425 where: short stacking energy: -47.788 Base-Backbone interact. energy: -0.440 local terms energy: -64.049288 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -248.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.694997 (E_RNA) where: Base-Base interactions energy: -159.161 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.106 local terms energy: -89.427912 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -236.060439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.060439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.111358 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -71.855 Base-Backbone interact. energy: 1.055 local terms energy: -75.926591 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -234.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.732333 (E_RNA) where: Base-Base interactions energy: -152.242 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.001 local terms energy: -82.488998 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.546 (S_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: 207 Temperature: 1.050000 Total energy: -227.853799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.853799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.034762 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.995 local terms energy: -74.496138 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -214.349644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.349644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.783772 (E_RNA) where: Base-Base interactions energy: -143.576 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.059 local terms energy: -71.149300 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -16.995 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -192.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.600716 (E_RNA) where: Base-Base interactions energy: -125.529 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.605 local terms energy: -66.467065 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -192.969613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.969613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.047404 (E_RNA) where: Base-Base interactions energy: -129.358 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.003 local terms energy: -63.686976 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -174.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.170152 (E_RNA) where: Base-Base interactions energy: -105.334 where: short stacking energy: -47.932 Base-Backbone interact. energy: -0.151 local terms energy: -68.685001 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -157.608890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.608890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.727990 (E_RNA) where: Base-Base interactions energy: -95.595 where: short stacking energy: -39.600 Base-Backbone interact. energy: 0.140 local terms energy: -62.272783 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -151.372615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.372615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.398876 (E_RNA) where: Base-Base interactions energy: -92.761 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.909 local terms energy: -57.728954 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -242.395548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.395548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460584 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.094 local terms energy: -76.775712 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -234.525500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.525500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.067027 (E_RNA) where: Base-Base interactions energy: -156.089 where: short stacking energy: -72.841 Base-Backbone interact. energy: -0.022 local terms energy: -78.956936 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -223.902366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.925721 (E_RNA) where: Base-Base interactions energy: -161.081 where: short stacking energy: -64.077 Base-Backbone interact. energy: 2.183 local terms energy: -65.027913 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -223.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270190 (E_RNA) where: Base-Base interactions energy: -148.993 where: short stacking energy: -59.292 Base-Backbone interact. energy: -0.874 local terms energy: -74.402998 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -219.097633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.236610 (E_RNA) where: Base-Base interactions energy: -134.156 where: short stacking energy: -73.481 Base-Backbone interact. energy: -1.761 local terms energy: -83.318790 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -196.563948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.563948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.561910 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.364 local terms energy: -74.065837 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -178.877066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.877066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.908665 (E_RNA) where: Base-Base interactions energy: -111.977 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.029 local terms energy: -66.903177 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -164.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.789230 (E_RNA) where: Base-Base interactions energy: -105.203 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.116 local terms energy: -59.469808 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -161.879090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.879090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.924515 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -52.839 Base-Backbone interact. energy: 0.176 local terms energy: -63.390778 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -159.523400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.523400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.821812 (E_RNA) where: Base-Base interactions energy: -98.786 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.009 local terms energy: -61.027141 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -231.955572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.955572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.230218 (E_RNA) where: Base-Base interactions energy: -153.319 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.061 local terms energy: -78.850691 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -243.827434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.827434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.104332 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.986 local terms energy: -83.421282 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -228.243291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.243291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.520381 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -59.044 Base-Backbone interact. energy: 0.665 local terms energy: -77.497216 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -219.018777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.018777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065712 (E_RNA) where: Base-Base interactions energy: -149.596 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.213 local terms energy: -69.256134 where: bonds (distance) C4'-P energy: -6.136 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -196.546661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.546661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.688316 (E_RNA) where: Base-Base interactions energy: -130.505 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.068 local terms energy: -66.116081 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -194.227475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.227475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.227475 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.698 local terms energy: -60.653027 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -186.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.994948 (E_RNA) where: Base-Base interactions energy: -114.988 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.148 local terms energy: -71.858755 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -166.206752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.206752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.411528 (E_RNA) where: Base-Base interactions energy: -109.989 where: short stacking energy: -52.746 Base-Backbone interact. energy: -0.233 local terms energy: -56.189003 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -180.966199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.170957 (E_RNA) where: Base-Base interactions energy: -112.691 where: short stacking energy: -58.807 Base-Backbone interact. energy: -1.064 local terms energy: -67.416762 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -144.682877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.682877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.004592 (E_RNA) where: Base-Base interactions energy: -97.263 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.476 local terms energy: -47.265115 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -4.647 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -1.783 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -241.187558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.187558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.470564 (E_RNA) where: Base-Base interactions energy: -162.114 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.053 local terms energy: -79.303511 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -225.520642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.520642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.754861 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.087 local terms energy: -72.636904 where: bonds (distance) C4'-P energy: -6.251 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -227.107906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.107906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.301889 (E_RNA) where: Base-Base interactions energy: -151.006 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.335 local terms energy: -75.960152 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -224.716465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.209979 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -66.728 Base-Backbone interact. energy: -0.163 local terms energy: -72.949121 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -210.931951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.931951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060119 (E_RNA) where: Base-Base interactions energy: -131.423 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.042 local terms energy: -79.594691 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -199.387364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.387364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.453153 (E_RNA) where: Base-Base interactions energy: -130.080 where: short stacking energy: -63.440 Base-Backbone interact. energy: -0.113 local terms energy: -69.260683 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -184.640310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.347291 (E_RNA) where: Base-Base interactions energy: -115.481 where: short stacking energy: -53.417 Base-Backbone interact. energy: -1.254 local terms energy: -68.612447 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -156.455778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.455778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.679069 (E_RNA) where: Base-Base interactions energy: -88.589 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.733 local terms energy: -67.357054 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -156.018791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.091373 (E_RNA) where: Base-Base interactions energy: -91.372 where: short stacking energy: -38.218 Base-Backbone interact. energy: -0.262 local terms energy: -64.458301 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -157.430096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.432348 (E_RNA) where: Base-Base interactions energy: -104.881 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.043 local terms energy: -52.508453 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -244.273045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.273045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.424646 (E_RNA) where: Base-Base interactions energy: -162.842 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.579 local terms energy: -81.002843 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -236.120609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.443213 (E_RNA) where: Base-Base interactions energy: -160.050 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.090 local terms energy: -76.302794 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -206.610325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.610325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.621997 (E_RNA) where: Base-Base interactions energy: -129.174 where: short stacking energy: -64.635 Base-Backbone interact. energy: 1.470 local terms energy: -78.918025 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -223.269987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.269987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.540043 (E_RNA) where: Base-Base interactions energy: -153.556 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.033 local terms energy: -69.950850 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -208.586678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.586678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.658704 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.100 local terms energy: -73.202001 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -174.514375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.514375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.522195 (E_RNA) where: Base-Base interactions energy: -106.158 where: short stacking energy: -52.831 Base-Backbone interact. energy: -0.011 local terms energy: -68.353131 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -189.502308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.502308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.932479 (E_RNA) where: Base-Base interactions energy: -128.199 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.204 local terms energy: -61.529635 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -161.601105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.601105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.680216 (E_RNA) where: Base-Base interactions energy: -96.294 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.415 local terms energy: -64.971491 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -158.903570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.903570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.924038 (E_RNA) where: Base-Base interactions energy: -91.478 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.412 local terms energy: -67.034047 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -168.816478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.816478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.890067 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.641 local terms energy: -66.110579 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -241.300970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.300970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.362068 (E_RNA) where: Base-Base interactions energy: -160.795 where: short stacking energy: -68.033 Base-Backbone interact. energy: -1.000 local terms energy: -79.566999 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -236.292219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.292219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.342384 (E_RNA) where: Base-Base interactions energy: -157.370 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.280 local terms energy: -78.692879 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -229.978239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.978239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.645003 (E_RNA) where: Base-Base interactions energy: -152.899 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.427 local terms energy: -77.318987 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.667 (S_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: 212 Temperature: 1.050000 Total energy: -214.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.472309 (E_RNA) where: Base-Base interactions energy: -136.480 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.068 local terms energy: -77.924964 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -195.758333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.758333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.817889 (E_RNA) where: Base-Base interactions energy: -117.458 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.996 local terms energy: -77.364009 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -198.160703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.160703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.707224 (E_RNA) where: Base-Base interactions energy: -136.814 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.003 local terms energy: -61.889664 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -189.369861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.369861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.501866 (E_RNA) where: Base-Base interactions energy: -121.132 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.641 local terms energy: -67.729400 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -184.625879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.625879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.744731 (E_RNA) where: Base-Base interactions energy: -116.412 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.003 local terms energy: -68.330109 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -163.295500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.295500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.340242 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.064 local terms energy: -60.279328 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -159.240086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.240086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.271290 (E_RNA) where: Base-Base interactions energy: -109.658 where: short stacking energy: -46.227 Base-Backbone interact. energy: -0.151 local terms energy: -49.463093 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -8.217 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -243.862132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.862132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.907030 (E_RNA) where: Base-Base interactions energy: -160.453 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.825 local terms energy: -82.628512 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -238.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.631493 (E_RNA) where: Base-Base interactions energy: -154.033 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.972 local terms energy: -83.626478 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -238.122785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.122785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.576898 (E_RNA) where: Base-Base interactions energy: -160.505 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.106 local terms energy: -77.965315 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -216.944369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.175026 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.050 local terms energy: -75.954742 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -200.292067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.292067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.420443 (E_RNA) where: Base-Base interactions energy: -129.686 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.207 local terms energy: -70.527524 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -201.457785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.941136 (E_RNA) where: Base-Base interactions energy: -130.660 where: short stacking energy: -60.695 Base-Backbone interact. energy: -0.121 local terms energy: -71.159841 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -192.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.463152 (E_RNA) where: Base-Base interactions energy: -118.305 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.079 local terms energy: -74.078971 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -175.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836516 (E_RNA) where: Base-Base interactions energy: -117.239 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.055 local terms energy: -58.543102 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -151.001820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.001820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.040021 (E_RNA) where: Base-Base interactions energy: -96.414 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.118 local terms energy: -54.508938 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -162.844727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.844727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933245 (E_RNA) where: Base-Base interactions energy: -107.323 where: short stacking energy: -52.073 Base-Backbone interact. energy: -0.001 local terms energy: -55.609255 where: bonds (distance) C4'-P energy: -6.302 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -242.590485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.590485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.086682 (E_RNA) where: Base-Base interactions energy: -165.952 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.016 local terms energy: -77.118843 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.496 (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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -229.007027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.238395 (E_RNA) where: Base-Base interactions energy: -151.861 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.004 local terms energy: -77.373581 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -234.339469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.339469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.750382 (E_RNA) where: Base-Base interactions energy: -156.465 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.002 local terms energy: -78.283966 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -233.771423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.771423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.914278 (E_RNA) where: Base-Base interactions energy: -155.195 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.580 local terms energy: -78.138997 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -194.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.235822 (E_RNA) where: Base-Base interactions energy: -127.781 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.325 local terms energy: -66.129480 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -198.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.335881 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.514 local terms energy: -75.067254 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -187.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.759776 (E_RNA) where: Base-Base interactions energy: -112.519 where: short stacking energy: -46.661 Base-Backbone interact. energy: -0.032 local terms energy: -75.209522 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -172.568571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.568571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.584783 (E_RNA) where: Base-Base interactions energy: -110.144 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.408 local terms energy: -62.032433 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -153.884939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.884939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.901995 (E_RNA) where: Base-Base interactions energy: -93.304 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.118 local terms energy: -60.479643 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -156.624735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.624735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.845019 (E_RNA) where: Base-Base interactions energy: -99.310 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.380 local terms energy: -57.154966 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -241.246920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.246920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.695389 (E_RNA) where: Base-Base interactions energy: -162.540 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.053 local terms energy: -79.102943 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -244.762388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.762388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.788329 (E_RNA) where: Base-Base interactions energy: -162.588 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.359 local terms energy: -81.840867 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -232.604924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.941627 (E_RNA) where: Base-Base interactions energy: -155.562 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.009 local terms energy: -77.370222 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -229.046074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.046074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.688226 (E_RNA) where: Base-Base interactions energy: -154.916 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.002 local terms energy: -74.770390 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -178.412205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.412205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.541065 (E_RNA) where: Base-Base interactions energy: -107.740 where: short stacking energy: -48.838 Base-Backbone interact. energy: -0.031 local terms energy: -70.770174 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -200.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.747077 (E_RNA) where: Base-Base interactions energy: -133.151 where: short stacking energy: -58.987 Base-Backbone interact. energy: -1.000 local terms energy: -66.595232 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -171.758339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.758339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.777298 (E_RNA) where: Base-Base interactions energy: -113.484 where: short stacking energy: -48.867 Base-Backbone interact. energy: 0.829 local terms energy: -59.121325 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -176.456029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.456029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.605082 (E_RNA) where: Base-Base interactions energy: -115.932 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.034 local terms energy: -60.639116 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -151.632237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.712665 (E_RNA) where: Base-Base interactions energy: -91.843 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.252 local terms energy: -59.617004 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -173.624897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.624897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.633577 (E_RNA) where: Base-Base interactions energy: -116.298 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.710 local terms energy: -56.625339 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -241.252973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.252973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.384313 (E_RNA) where: Base-Base interactions energy: -161.915 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.674 local terms energy: -78.795209 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -245.644111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.644111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.938594 (E_RNA) where: Base-Base interactions energy: -162.869 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.001 local terms energy: -83.069012 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -206.035354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.035354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044717 (E_RNA) where: Base-Base interactions energy: -136.929 where: short stacking energy: -56.716 Base-Backbone interact. energy: -0.488 local terms energy: -68.627563 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -225.340819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.340819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.352719 (E_RNA) where: Base-Base interactions energy: -150.748 where: short stacking energy: -74.448 Base-Backbone interact. energy: 0.063 local terms energy: -74.667790 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -194.431487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.431487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.573992 (E_RNA) where: Base-Base interactions energy: -122.771 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.003 local terms energy: -71.799286 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -205.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569980 (E_RNA) where: Base-Base interactions energy: -139.304 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.216 local terms energy: -66.050674 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -182.636196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.636196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.728019 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.185 local terms energy: -70.691285 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -164.437431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.437431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.452892 (E_RNA) where: Base-Base interactions energy: -103.729 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.196 local terms energy: -60.528293 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -156.713527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.713527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.713527 (E_RNA) where: Base-Base interactions energy: -95.785 where: short stacking energy: -41.710 Base-Backbone interact. energy: 0.553 local terms energy: -61.482147 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -152.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.974754 (E_RNA) where: Base-Base interactions energy: -93.326 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.429 local terms energy: -59.219585 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -243.523863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.523863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.912312 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -72.235 Base-Backbone interact. energy: 0.399 local terms energy: -78.554236 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -239.036353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.036353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501403 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.537 local terms energy: -70.121932 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -2.845 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -204.277972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.277972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316225 (E_RNA) where: Base-Base interactions energy: -132.767 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.012 local terms energy: -71.536883 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -203.724190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.724190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.237850 (E_RNA) where: Base-Base interactions energy: -134.756 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.003 local terms energy: -69.478551 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -191.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.225223 (E_RNA) where: Base-Base interactions energy: -130.803 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.707 local terms energy: -59.715312 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -174.252568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.252568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.303827 (E_RNA) where: Base-Base interactions energy: -108.907 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.059 local terms energy: -65.337853 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -190.573365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.573365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.923274 (E_RNA) where: Base-Base interactions energy: -123.891 where: short stacking energy: -58.754 Base-Backbone interact. energy: -0.326 local terms energy: -66.705671 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -192.507840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.507928 (E_RNA) where: Base-Base interactions energy: -124.589 where: short stacking energy: -63.980 Base-Backbone interact. energy: -1.000 local terms energy: -66.918516 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -172.010091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.010091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.240372 (E_RNA) where: Base-Base interactions energy: -113.554 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.014 local terms energy: -58.672170 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -159.000548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.000548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.013480 (E_RNA) where: Base-Base interactions energy: -97.416 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.045 local terms energy: -61.552255 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -246.527310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.527310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.957374 (E_RNA) where: Base-Base interactions energy: -164.845 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.033 local terms energy: -82.079223 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -238.407433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.407433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.588904 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.220 local terms energy: -77.520515 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -204.819687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.819687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821950 (E_RNA) where: Base-Base interactions energy: -129.948 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.060 local terms energy: -74.814469 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -206.930317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.930317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.941355 (E_RNA) where: Base-Base interactions energy: -126.119 where: short stacking energy: -67.234 Base-Backbone interact. energy: -0.002 local terms energy: -80.820250 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -207.240875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.240875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.463135 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -64.210 Base-Backbone interact. energy: -0.639 local terms energy: -71.609882 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -171.267951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.267951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.303425 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -46.301 Base-Backbone interact. energy: -1.047 local terms energy: -59.497447 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -191.253840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.253840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.369155 (E_RNA) where: Base-Base interactions energy: -122.743 where: short stacking energy: -50.503 Base-Backbone interact. energy: -0.713 local terms energy: -67.912823 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -187.729630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.729630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.942649 (E_RNA) where: Base-Base interactions energy: -124.315 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.067 local terms energy: -63.560280 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -166.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.504113 (E_RNA) where: Base-Base interactions energy: -111.004 where: short stacking energy: -48.004 Base-Backbone interact. energy: -1.431 local terms energy: -54.068523 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -176.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.903838 (E_RNA) where: Base-Base interactions energy: -117.119 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.012 local terms energy: -59.773046 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -249.627901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.627901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.056285 (E_RNA) where: Base-Base interactions energy: -169.987 where: short stacking energy: -68.313 Base-Backbone interact. energy: -0.059 local terms energy: -80.010538 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -233.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.658138 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -71.133 Base-Backbone interact. energy: -0.068 local terms energy: -78.283663 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -237.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.274491 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.083 local terms energy: -82.395416 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -230.386360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.386360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.430596 (E_RNA) where: Base-Base interactions energy: -152.194 where: short stacking energy: -73.907 Base-Backbone interact. energy: 0.552 local terms energy: -78.788406 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -207.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.538234 (E_RNA) where: Base-Base interactions energy: -137.121 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.447 local terms energy: -69.970630 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -181.008766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.008766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.033616 (E_RNA) where: Base-Base interactions energy: -106.829 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.126 local terms energy: -74.079029 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -182.069988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.069988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.652856 (E_RNA) where: Base-Base interactions energy: -120.244 where: short stacking energy: -55.713 Base-Backbone interact. energy: -0.146 local terms energy: -62.263572 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.583 (S_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: 219 Temperature: 1.250000 Total energy: -187.798677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.798677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.867469 (E_RNA) where: Base-Base interactions energy: -117.480 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.093 local terms energy: -70.293561 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -154.088504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.088504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.127383 (E_RNA) where: Base-Base interactions energy: -101.096 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.329 local terms energy: -52.701505 where: bonds (distance) C4'-P energy: -8.096 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -169.547646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.547646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.798912 (E_RNA) where: Base-Base interactions energy: -106.691 where: short stacking energy: -49.453 Base-Backbone interact. energy: 0.089 local terms energy: -63.196369 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -243.358639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.358639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.415371 (E_RNA) where: Base-Base interactions energy: -160.288 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.063 local terms energy: -83.064332 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -238.319336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.319336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.722215 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.762 local terms energy: -77.331318 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -237.177997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.177997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.326090 (E_RNA) where: Base-Base interactions energy: -164.131 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.363 local terms energy: -72.831902 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -216.783742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.861278 (E_RNA) where: Base-Base interactions energy: -139.095 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.047 local terms energy: -77.718737 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -208.821298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.821298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.821298 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.348 local terms energy: -73.829703 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -189.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.014952 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.060 local terms energy: -68.181224 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -197.801059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.801059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.851920 (E_RNA) where: Base-Base interactions energy: -125.010 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.319 local terms energy: -72.523038 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -182.707415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.713218 (E_RNA) where: Base-Base interactions energy: -115.782 where: short stacking energy: -56.573 Base-Backbone interact. energy: 1.502 local terms energy: -68.433759 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -155.352550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.352550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.388929 (E_RNA) where: Base-Base interactions energy: -99.105 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.847 local terms energy: -55.436910 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -165.816484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.816484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.900789 (E_RNA) where: Base-Base interactions energy: -106.262 where: short stacking energy: -48.413 Base-Backbone interact. energy: -0.138 local terms energy: -59.500301 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -246.523545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.523545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.794083 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -76.966 Base-Backbone interact. energy: -1.192 local terms energy: -81.528561 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -241.021724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.021724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.218777 (E_RNA) where: Base-Base interactions energy: -165.703 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.677 local terms energy: -74.839126 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -203.028140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.028140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.028140 (E_RNA) where: Base-Base interactions energy: -129.184 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.034 local terms energy: -73.810144 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -212.192304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.192304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.517709 (E_RNA) where: Base-Base interactions energy: -148.253 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.394 local terms energy: -63.870950 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -6.962 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -210.883794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.086061 (E_RNA) where: Base-Base interactions energy: -135.738 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.008 local terms energy: -75.340173 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -199.407542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.407542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.369162 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.110 local terms energy: -63.731020 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.962 (S_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: 221 Temperature: 1.200000 Total energy: -181.486411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.486411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.604539 (E_RNA) where: Base-Base interactions energy: -112.320 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.028 local terms energy: -69.256915 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -175.703728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.703728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.810758 (E_RNA) where: Base-Base interactions energy: -110.652 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.286 local terms energy: -64.873444 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -176.305287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.347133 (E_RNA) where: Base-Base interactions energy: -110.299 where: short stacking energy: -49.141 Base-Backbone interact. energy: 1.671 local terms energy: -67.718476 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -159.955118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.955118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.955118 (E_RNA) where: Base-Base interactions energy: -99.114 where: short stacking energy: -50.047 Base-Backbone interact. energy: 0.224 local terms energy: -61.064875 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -243.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.798051 (E_RNA) where: Base-Base interactions energy: -158.035 where: short stacking energy: -78.365 Base-Backbone interact. energy: -0.024 local terms energy: -85.739467 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -221.339180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.339180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.482500 (E_RNA) where: Base-Base interactions energy: -149.653 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.004 local terms energy: -71.825501 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -232.639177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.639177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.097954 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -66.671 Base-Backbone interact. energy: -0.029 local terms energy: -77.642298 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -207.659084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.659084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.817402 (E_RNA) where: Base-Base interactions energy: -135.859 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.000 local terms energy: -71.957743 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -206.461538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.461538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.608462 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.159 local terms energy: -73.650266 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -204.663678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.663678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.696173 (E_RNA) where: Base-Base interactions energy: -122.801 where: short stacking energy: -55.614 Base-Backbone interact. energy: -0.452 local terms energy: -81.443451 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -169.540920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.554608 (E_RNA) where: Base-Base interactions energy: -103.654 where: short stacking energy: -51.491 Base-Backbone interact. energy: 1.346 local terms energy: -67.247194 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -182.019419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.019419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.020682 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -57.669 Base-Backbone interact. energy: 1.080 local terms energy: -65.274719 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -179.774056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.774056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.396966 (E_RNA) where: Base-Base interactions energy: -113.994 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.031 local terms energy: -66.372157 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -151.961010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.961010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.011900 (E_RNA) where: Base-Base interactions energy: -94.538 where: short stacking energy: -44.288 Base-Backbone interact. energy: -0.368 local terms energy: -57.106495 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -242.264922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.264922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.287929 (E_RNA) where: Base-Base interactions energy: -159.706 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.000 local terms energy: -82.582180 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -245.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.344169 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.282 local terms energy: -81.338086 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -215.697513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.697513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700301 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -71.382 Base-Backbone interact. energy: -0.096 local terms energy: -76.372679 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -224.958754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.958754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.283380 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.500 local terms energy: -77.631957 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -208.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.252626 (E_RNA) where: Base-Base interactions energy: -130.668 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.003 local terms energy: -77.582014 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -175.456338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.456338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.561334 (E_RNA) where: Base-Base interactions energy: -104.153 where: short stacking energy: -49.681 Base-Backbone interact. energy: -0.004 local terms energy: -71.404285 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -172.528230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.528230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.545613 (E_RNA) where: Base-Base interactions energy: -104.417 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.014 local terms energy: -68.115033 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -185.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.000661 (E_RNA) where: Base-Base interactions energy: -114.194 where: short stacking energy: -54.870 Base-Backbone interact. energy: -0.013 local terms energy: -70.793033 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -196.138335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.138335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.299978 (E_RNA) where: Base-Base interactions energy: -132.544 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.514 local terms energy: -63.242402 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -151.729369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.729369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.771072 (E_RNA) where: Base-Base interactions energy: -96.764 where: short stacking energy: -30.209 Base-Backbone interact. energy: -1.028 local terms energy: -53.979673 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -246.690519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.690519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.137846 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -70.577 Base-Backbone interact. energy: -0.638 local terms energy: -84.560711 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -238.044286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.044286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568513 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.091 local terms energy: -82.810230 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -232.218823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.218823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.218823 (E_RNA) where: Base-Base interactions energy: -160.255 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.581 local terms energy: -71.382571 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -218.666901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.666901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.466216 (E_RNA) where: Base-Base interactions energy: -136.025 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.829 local terms energy: -82.611882 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -21.905 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -190.585713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.585713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.628613 (E_RNA) where: Base-Base interactions energy: -116.056 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.160 local terms energy: -74.412231 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -181.475591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.475591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.606392 (E_RNA) where: Base-Base interactions energy: -121.007 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.192 local terms energy: -60.406620 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -188.541411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.541411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.645819 (E_RNA) where: Base-Base interactions energy: -123.869 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.517 local terms energy: -64.259574 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -185.653806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.653806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.804379 (E_RNA) where: Base-Base interactions energy: -124.764 where: short stacking energy: -55.101 Base-Backbone interact. energy: -0.647 local terms energy: -60.393935 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -179.338672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.338672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.544233 (E_RNA) where: Base-Base interactions energy: -120.441 where: short stacking energy: -57.399 Base-Backbone interact. energy: 0.104 local terms energy: -59.207101 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -145.058008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.058008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.075402 (E_RNA) where: Base-Base interactions energy: -93.117 where: short stacking energy: -36.912 Base-Backbone interact. energy: 1.403 local terms energy: -53.361784 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -249.927257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.927257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.315843 (E_RNA) where: Base-Base interactions energy: -167.472 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.065 local terms energy: -82.779489 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -243.404338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.404338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.524065 (E_RNA) where: Base-Base interactions energy: -164.336 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.074 local terms energy: -79.114756 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -226.184552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.184552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.237512 (E_RNA) where: Base-Base interactions energy: -160.475 where: short stacking energy: -64.543 Base-Backbone interact. energy: 0.485 local terms energy: -66.247412 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -10.027 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -223.819539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.819539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.372227 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.032 local terms energy: -77.820458 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -182.341374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.341374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.349568 (E_RNA) where: Base-Base interactions energy: -111.734 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.178 local terms energy: -70.437680 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -187.940103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.940103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.056294 (E_RNA) where: Base-Base interactions energy: -122.956 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.138 local terms energy: -64.962148 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -186.455915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.455915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.748776 (E_RNA) where: Base-Base interactions energy: -120.896 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.222 local terms energy: -65.630975 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -192.336037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.336037 (E_RNA) where: Base-Base interactions energy: -121.926 where: short stacking energy: -54.225 Base-Backbone interact. energy: 0.265 local terms energy: -70.675299 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -148.755148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.755148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766834 (E_RNA) where: Base-Base interactions energy: -93.406 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.464 local terms energy: -54.897035 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -159.867199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.867199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904791 (E_RNA) where: Base-Base interactions energy: -93.440 where: short stacking energy: -48.977 Base-Backbone interact. energy: 0.234 local terms energy: -66.698236 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -236.441214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.441214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.537181 (E_RNA) where: Base-Base interactions energy: -151.590 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.615 local terms energy: -84.331659 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -235.766860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.766860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859166 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.636 local terms energy: -84.055472 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -237.388429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.388429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.200196 (E_RNA) where: Base-Base interactions energy: -158.926 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.018 local terms energy: -79.255702 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -235.438348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.438348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.559522 (E_RNA) where: Base-Base interactions energy: -155.230 where: short stacking energy: -70.302 Base-Backbone interact. energy: 0.323 local terms energy: -80.651873 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -228.817169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.817169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.858383 (E_RNA) where: Base-Base interactions energy: -157.284 where: short stacking energy: -71.214 Base-Backbone interact. energy: -1.565 local terms energy: -70.008908 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -191.554202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.554202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.625794 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.315 local terms energy: -72.648247 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -172.814182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.909264 (E_RNA) where: Base-Base interactions energy: -104.536 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.149 local terms energy: -68.224244 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -201.275266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.275266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.447798 (E_RNA) where: Base-Base interactions energy: -132.191 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.029 local terms energy: -69.227227 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -163.916373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.916373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.939956 (E_RNA) where: Base-Base interactions energy: -96.068 where: short stacking energy: -51.604 Base-Backbone interact. energy: -0.112 local terms energy: -67.759774 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -149.407254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.407254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.502907 (E_RNA) where: Base-Base interactions energy: -83.887 where: short stacking energy: -39.975 Base-Backbone interact. energy: 0.210 local terms energy: -65.826187 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -245.313540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.313540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.313540 (E_RNA) where: Base-Base interactions energy: -156.524 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.021 local terms energy: -88.769081 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -230.689186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.689186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.964543 (E_RNA) where: Base-Base interactions energy: -158.767 where: short stacking energy: -61.172 Base-Backbone interact. energy: -0.091 local terms energy: -72.106545 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -211.025995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.025995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.048136 (E_RNA) where: Base-Base interactions energy: -142.565 where: short stacking energy: -72.887 Base-Backbone interact. energy: 1.457 local terms energy: -69.939957 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -234.279794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.279794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.551222 (E_RNA) where: Base-Base interactions energy: -155.213 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.169 local terms energy: -79.169052 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -197.095488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.145732 (E_RNA) where: Base-Base interactions energy: -128.847 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.370 local terms energy: -67.928421 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -201.032444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.032444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.032444 (E_RNA) where: Base-Base interactions energy: -132.225 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.338 local terms energy: -68.469929 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -167.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.442466 (E_RNA) where: Base-Base interactions energy: -107.053 where: short stacking energy: -48.495 Base-Backbone interact. energy: -1.028 local terms energy: -59.361743 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -171.077428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.077428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.159208 (E_RNA) where: Base-Base interactions energy: -108.282 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.102 local terms energy: -62.775658 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -147.630696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.630696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.962172 (E_RNA) where: Base-Base interactions energy: -92.266 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.347 local terms energy: -55.348753 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -157.224425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.224425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.229508 (E_RNA) where: Base-Base interactions energy: -97.589 where: short stacking energy: -44.108 Base-Backbone interact. energy: -0.844 local terms energy: -58.795675 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -238.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.802097 (E_RNA) where: Base-Base interactions energy: -160.544 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.038 local terms energy: -78.219959 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -230.930791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.930791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930791 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.221 local terms energy: -81.115269 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -228.435864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.435864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.688890 (E_RNA) where: Base-Base interactions energy: -149.571 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.124 local terms energy: -78.993361 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -192.906042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.906042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.974381 (E_RNA) where: Base-Base interactions energy: -128.734 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.288 local terms energy: -63.952172 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -207.966862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.966862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.104646 (E_RNA) where: Base-Base interactions energy: -133.766 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.316 local terms energy: -74.022959 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -195.223713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.223713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.274001 (E_RNA) where: Base-Base interactions energy: -128.695 where: short stacking energy: -67.436 Base-Backbone interact. energy: 0.666 local terms energy: -67.245752 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -185.843336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.843336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.130965 (E_RNA) where: Base-Base interactions energy: -121.809 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.812 local terms energy: -63.509291 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -161.364015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.364015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.729940 (E_RNA) where: Base-Base interactions energy: -97.090 where: short stacking energy: -55.827 Base-Backbone interact. energy: -0.143 local terms energy: -64.497361 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -177.932126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.932126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.974415 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.040 local terms energy: -56.304101 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -148.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.065906 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -42.222 Base-Backbone interact. energy: -0.304 local terms energy: -54.340533 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -239.505393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.505393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.933303 (E_RNA) where: Base-Base interactions energy: -156.377 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.402 local terms energy: -83.153740 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -226.714703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.714703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.768822 (E_RNA) where: Base-Base interactions energy: -152.227 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.133 local terms energy: -74.408820 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -218.447545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.447545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.448320 (E_RNA) where: Base-Base interactions energy: -139.622 where: short stacking energy: -66.214 Base-Backbone interact. energy: -0.590 local terms energy: -78.237215 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -212.262674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.262674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.338296 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -64.085 Base-Backbone interact. energy: -0.703 local terms energy: -73.850054 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -193.920282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920282 (E_RNA) where: Base-Base interactions energy: -126.787 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.197 local terms energy: -66.936571 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -207.481873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.481873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.888439 (E_RNA) where: Base-Base interactions energy: -139.656 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.160 local terms energy: -68.072698 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -8.642 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -20.832 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -197.959140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.959140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.062187 (E_RNA) where: Base-Base interactions energy: -127.529 where: short stacking energy: -61.045 Base-Backbone interact. energy: -0.091 local terms energy: -70.441846 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -188.025822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.025822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.242824 (E_RNA) where: Base-Base interactions energy: -126.270 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.056 local terms energy: -61.916350 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -174.051532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.369003 (E_RNA) where: Base-Base interactions energy: -111.851 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.124 local terms energy: -62.393795 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -155.085561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.085561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.542862 (E_RNA) where: Base-Base interactions energy: -83.943 where: short stacking energy: -42.344 Base-Backbone interact. energy: -0.357 local terms energy: -71.242969 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -235.855090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.855090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.167751 (E_RNA) where: Base-Base interactions energy: -153.094 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.968 local terms energy: -82.106041 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -233.270759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.270759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.696858 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -72.016 Base-Backbone interact. energy: -0.116 local terms energy: -76.625053 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -218.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.477951 (E_RNA) where: Base-Base interactions energy: -143.046 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.056 local terms energy: -75.375860 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -224.121584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.121584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.200611 (E_RNA) where: Base-Base interactions energy: -143.838 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.002 local terms energy: -80.360568 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -210.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.074290 (E_RNA) where: Base-Base interactions energy: -139.746 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.007 local terms energy: -71.320562 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -201.925340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.024768 (E_RNA) where: Base-Base interactions energy: -131.361 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.227 local terms energy: -70.436088 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -189.337198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.337198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.467447 (E_RNA) where: Base-Base interactions energy: -123.819 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.027 local terms energy: -65.622098 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -169.645349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.645349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.105769 (E_RNA) where: Base-Base interactions energy: -110.776 where: short stacking energy: -45.916 Base-Backbone interact. energy: 0.003 local terms energy: -59.333034 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -154.955099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.955099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.169693 (E_RNA) where: Base-Base interactions energy: -95.611 where: short stacking energy: -59.134 Base-Backbone interact. energy: 0.191 local terms energy: -59.749769 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -173.589732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.809261 (E_RNA) where: Base-Base interactions energy: -113.592 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.133 local terms energy: -60.084403 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -237.752107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.752107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.048049 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.574 local terms energy: -76.498988 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -246.748394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.748394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.295919 (E_RNA) where: Base-Base interactions energy: -164.413 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.601 local terms energy: -82.282634 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -215.611105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.611105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.704533 (E_RNA) where: Base-Base interactions energy: -138.684 where: short stacking energy: -68.775 Base-Backbone interact. energy: -0.075 local terms energy: -76.946036 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -221.998458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.998458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.025300 (E_RNA) where: Base-Base interactions energy: -139.422 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.010 local terms energy: -82.593828 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -211.118950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118950 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -62.156 Base-Backbone interact. energy: -1.052 local terms energy: -69.645061 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -195.472850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.472850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.578995 (E_RNA) where: Base-Base interactions energy: -137.737 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.464 local terms energy: -57.378442 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -191.671132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092556 (E_RNA) where: Base-Base interactions energy: -120.250 where: short stacking energy: -58.754 Base-Backbone interact. energy: -0.854 local terms energy: -70.988399 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -168.152592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.219721 (E_RNA) where: Base-Base interactions energy: -102.941 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.089 local terms energy: -65.189425 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -163.634743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.634743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.641247 (E_RNA) where: Base-Base interactions energy: -101.147 where: short stacking energy: -49.737 Base-Backbone interact. energy: 0.787 local terms energy: -63.281742 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -157.859381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.859381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878129 (E_RNA) where: Base-Base interactions energy: -92.780 where: short stacking energy: -49.701 Base-Backbone interact. energy: -0.116 local terms energy: -64.982807 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -246.502182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.502182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.718824 (E_RNA) where: Base-Base interactions energy: -163.364 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.140 local terms energy: -83.214753 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -241.912733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.912733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.138557 (E_RNA) where: Base-Base interactions energy: -156.213 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.323 local terms energy: -85.602343 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -230.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.489025 (E_RNA) where: Base-Base interactions energy: -151.865 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.453 local terms energy: -78.171347 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -207.327493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.327493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.536827 (E_RNA) where: Base-Base interactions energy: -137.634 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.458 local terms energy: -69.444726 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -223.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.623734 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.043 local terms energy: -78.695844 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -213.149756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.233381 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.007 local terms energy: -76.492798 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -168.601949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.601949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.635907 (E_RNA) where: Base-Base interactions energy: -94.956 where: short stacking energy: -47.777 Base-Backbone interact. energy: -0.346 local terms energy: -73.333376 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -174.109597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.109597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.240568 (E_RNA) where: Base-Base interactions energy: -110.415 where: short stacking energy: -49.752 Base-Backbone interact. energy: -0.824 local terms energy: -63.001629 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -203.592896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839567 (E_RNA) where: Base-Base interactions energy: -135.557 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.568 local terms energy: -67.714911 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -140.269384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.269384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.403040 (E_RNA) where: Base-Base interactions energy: -89.462 where: short stacking energy: -38.213 Base-Backbone interact. energy: 2.294 local terms energy: -53.234396 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -241.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.271451 (E_RNA) where: Base-Base interactions energy: -162.982 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.128 local terms energy: -78.160832 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -239.528043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.528043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.561380 (E_RNA) where: Base-Base interactions energy: -157.713 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.161 local terms energy: -81.687538 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -234.879361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.351180 (E_RNA) where: Base-Base interactions energy: -152.809 where: short stacking energy: -73.735 Base-Backbone interact. energy: 0.317 local terms energy: -82.859421 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -21.545 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: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -233.134710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.134710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.555911 (E_RNA) where: Base-Base interactions energy: -152.837 where: short stacking energy: -71.323 Base-Backbone interact. energy: -0.012 local terms energy: -80.706928 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -203.526104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.526104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.707917 (E_RNA) where: Base-Base interactions energy: -137.499 where: short stacking energy: -58.430 Base-Backbone interact. energy: 2.157 local terms energy: -68.365971 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -208.737793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.737793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.304864 (E_RNA) where: Base-Base interactions energy: -135.835 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.115 local terms energy: -73.354413 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -162.206570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.206570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.486324 (E_RNA) where: Base-Base interactions energy: -105.048 where: short stacking energy: -43.691 Base-Backbone interact. energy: 1.314 local terms energy: -58.752078 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -174.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.091069 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -45.651 Base-Backbone interact. energy: 3.081 local terms energy: -70.217482 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -182.482266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.482266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.544697 (E_RNA) where: Base-Base interactions energy: -113.268 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.111 local terms energy: -69.166286 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -145.431410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.431410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.604734 (E_RNA) where: Base-Base interactions energy: -93.753 where: short stacking energy: -35.779 Base-Backbone interact. energy: 0.734 local terms energy: -52.585284 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -9.825 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -241.249964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.249964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.558724 (E_RNA) where: Base-Base interactions energy: -163.479 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.135 local terms energy: -77.945363 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -242.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.259415 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.073 local terms energy: -78.792254 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -226.408736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.408736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.818858 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.526 local terms energy: -77.852565 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -223.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.466079 (E_RNA) where: Base-Base interactions energy: -147.553 where: short stacking energy: -65.749 Base-Backbone interact. energy: -0.158 local terms energy: -75.755333 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -184.856416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.856416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.175572 (E_RNA) where: Base-Base interactions energy: -116.966 where: short stacking energy: -50.874 Base-Backbone interact. energy: -0.740 local terms energy: -67.469306 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -216.038773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.608133 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.080 local terms energy: -75.583992 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.569 (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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -192.637474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.637474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.779057 (E_RNA) where: Base-Base interactions energy: -133.365 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.619 local terms energy: -58.795037 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -167.019021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.019021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.019021 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -46.719 Base-Backbone interact. energy: 1.345 local terms energy: -66.050848 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -173.401111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.401111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.415907 (E_RNA) where: Base-Base interactions energy: -112.251 where: short stacking energy: -49.004 Base-Backbone interact. energy: 0.123 local terms energy: -61.288088 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -8.187 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -150.510467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.510467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.827091 (E_RNA) where: Base-Base interactions energy: -97.970 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.303 local terms energy: -52.553536 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -241.318337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.318337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.419768 (E_RNA) where: Base-Base interactions energy: -161.902 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.011 local terms energy: -79.506472 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -221.013234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.013234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.036791 (E_RNA) where: Base-Base interactions energy: -141.516 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.423 local terms energy: -79.097996 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -231.143896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.364546 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.003 local terms energy: -82.687870 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -201.312470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.312470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330865 (E_RNA) where: Base-Base interactions energy: -132.103 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.318 local terms energy: -68.910343 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -211.481923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.525998 (E_RNA) where: Base-Base interactions energy: -146.233 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.034 local terms energy: -65.259125 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -207.892929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.892929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901749 (E_RNA) where: Base-Base interactions energy: -136.089 where: short stacking energy: -54.786 Base-Backbone interact. energy: -1.176 local terms energy: -70.637451 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -192.262594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.262594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.318085 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.683 local terms energy: -68.399519 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -172.032042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.032042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.203208 (E_RNA) where: Base-Base interactions energy: -99.731 where: short stacking energy: -52.587 Base-Backbone interact. energy: -0.474 local terms energy: -71.998995 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -167.412870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.412870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.533926 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.042 local terms energy: -60.955004 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -158.760279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.194639 (E_RNA) where: Base-Base interactions energy: -102.156 where: short stacking energy: -44.052 Base-Backbone interact. energy: 1.368 local terms energy: -58.406321 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -10.845 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -251.040324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.040324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.224095 (E_RNA) where: Base-Base interactions energy: -170.326 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.033 local terms energy: -80.864826 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -221.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.746155 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -67.253 Base-Backbone interact. energy: -0.441 local terms energy: -77.461918 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -230.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.535421 (E_RNA) where: Base-Base interactions energy: -151.879 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.683 local terms energy: -78.973733 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.656 (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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -218.192017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.559866 (E_RNA) where: Base-Base interactions energy: -144.817 where: short stacking energy: -67.404 Base-Backbone interact. energy: -1.558 local terms energy: -72.184812 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -207.156262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.355777 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -62.763 Base-Backbone interact. energy: 0.299 local terms energy: -73.018723 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -194.322496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.322496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.352943 (E_RNA) where: Base-Base interactions energy: -128.554 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.243 local terms energy: -65.555591 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -203.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174516 (E_RNA) where: Base-Base interactions energy: -121.138 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.155 local terms energy: -82.882040 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -20.732 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -162.969035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.969035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.989428 (E_RNA) where: Base-Base interactions energy: -102.215 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.005 local terms energy: -60.769728 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -175.290224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.290224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433485 (E_RNA) where: Base-Base interactions energy: -111.422 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.152 local terms energy: -63.859522 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -159.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.098191 (E_RNA) where: Base-Base interactions energy: -97.395 where: short stacking energy: -43.401 Base-Backbone interact. energy: -0.932 local terms energy: -61.770844 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -247.738719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.738719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366968 (E_RNA) where: Base-Base interactions energy: -165.465 where: short stacking energy: -77.275 Base-Backbone interact. energy: -0.622 local terms energy: -82.280390 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -238.358400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.358400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.376842 (E_RNA) where: Base-Base interactions energy: -161.291 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.109 local terms energy: -76.977200 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -217.922132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.922132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.308371 (E_RNA) where: Base-Base interactions energy: -141.779 where: short stacking energy: -65.652 Base-Backbone interact. energy: -0.018 local terms energy: -76.511693 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -208.949361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.064365 (E_RNA) where: Base-Base interactions energy: -138.419 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.027 local terms energy: -70.618846 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -184.158189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.158189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.362489 (E_RNA) where: Base-Base interactions energy: -116.137 where: short stacking energy: -52.975 Base-Backbone interact. energy: -1.586 local terms energy: -66.639014 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -190.815055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.949658 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.185 local terms energy: -67.017167 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -188.792129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.792129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.794863 (E_RNA) where: Base-Base interactions energy: -123.023 where: short stacking energy: -60.635 Base-Backbone interact. energy: 0.236 local terms energy: -66.007481 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -181.539386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.539386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.908364 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.027 local terms energy: -66.545827 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -149.406778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.496959 (E_RNA) where: Base-Base interactions energy: -91.744 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.259 local terms energy: -57.493817 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -177.187796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.187796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.215014 (E_RNA) where: Base-Base interactions energy: -118.613 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.309 local terms energy: -58.293364 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -246.841116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.841116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226683 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.000 local terms energy: -81.353438 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -239.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.473778 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.264 local terms energy: -69.884852 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -223.368064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.617143 (E_RNA) where: Base-Base interactions energy: -144.147 where: short stacking energy: -65.277 Base-Backbone interact. energy: -0.016 local terms energy: -79.454379 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -211.070323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.254695 (E_RNA) where: Base-Base interactions energy: -135.989 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.070 local terms energy: -75.196029 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -200.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.179913 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.107 local terms energy: -73.735734 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -197.448454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.448454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.497447 (E_RNA) where: Base-Base interactions energy: -124.894 where: short stacking energy: -59.129 Base-Backbone interact. energy: -0.949 local terms energy: -71.654638 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -176.540202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.653389 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.443 local terms energy: -49.926142 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -2.367 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -168.293577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.471674 (E_RNA) where: Base-Base interactions energy: -104.601 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.986 local terms energy: -62.885117 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -163.178288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.178288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.307664 (E_RNA) where: Base-Base interactions energy: -97.633 where: short stacking energy: -51.749 Base-Backbone interact. energy: -0.003 local terms energy: -65.671456 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -148.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.959514 (E_RNA) where: Base-Base interactions energy: -92.969 where: short stacking energy: -38.652 Base-Backbone interact. energy: 0.769 local terms energy: -56.759411 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -234.570479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.570479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.641780 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -68.826 Base-Backbone interact. energy: -0.010 local terms energy: -83.414196 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -243.611206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.611206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169388 (E_RNA) where: Base-Base interactions energy: -163.517 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.232 local terms energy: -80.420968 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -240.120747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.120747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.151323 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -70.901 Base-Backbone interact. energy: -0.021 local terms energy: -83.703856 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -227.861164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.861164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.083067 (E_RNA) where: Base-Base interactions energy: -146.898 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.398 local terms energy: -80.787075 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -204.990681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.990681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.032427 (E_RNA) where: Base-Base interactions energy: -131.880 where: short stacking energy: -65.242 Base-Backbone interact. energy: 1.295 local terms energy: -74.447609 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -189.873493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.873493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.106624 (E_RNA) where: Base-Base interactions energy: -123.545 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.134 local terms energy: -66.428346 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -176.653474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.653474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.724503 (E_RNA) where: Base-Base interactions energy: -109.168 where: short stacking energy: -51.106 Base-Backbone interact. energy: 1.518 local terms energy: -69.074383 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -177.657040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.657040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.907113 (E_RNA) where: Base-Base interactions energy: -108.910 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.578 local terms energy: -68.419597 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -170.250412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.250412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.353412 (E_RNA) where: Base-Base interactions energy: -108.077 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.286 local terms energy: -61.991236 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -162.634359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.634359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.662289 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.077 local terms energy: -62.171326 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -240.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.620160 (E_RNA) where: Base-Base interactions energy: -156.946 where: short stacking energy: -72.231 Base-Backbone interact. energy: -0.011 local terms energy: -83.663209 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -237.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.093722 (E_RNA) where: Base-Base interactions energy: -154.895 where: short stacking energy: -76.856 Base-Backbone interact. energy: 0.120 local terms energy: -83.318831 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -221.138396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.138396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.153115 (E_RNA) where: Base-Base interactions energy: -140.643 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.525 local terms energy: -79.985878 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -212.709526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.380212 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.457 local terms energy: -76.859329 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -201.551918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.551918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.593664 (E_RNA) where: Base-Base interactions energy: -130.033 where: short stacking energy: -63.602 Base-Backbone interact. energy: 1.294 local terms energy: -72.854202 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -189.607053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.734051 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -54.400 Base-Backbone interact. energy: 0.349 local terms energy: -73.773345 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -193.455681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.455681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.455681 (E_RNA) where: Base-Base interactions energy: -125.299 where: short stacking energy: -66.320 Base-Backbone interact. energy: -0.020 local terms energy: -68.136770 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -170.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.467863 (E_RNA) where: Base-Base interactions energy: -111.713 where: short stacking energy: -50.703 Base-Backbone interact. energy: -2.024 local terms energy: -56.731463 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -170.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.820474 (E_RNA) where: Base-Base interactions energy: -105.209 where: short stacking energy: -48.109 Base-Backbone interact. energy: -0.081 local terms energy: -65.530080 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -156.925130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.925130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.974462 (E_RNA) where: Base-Base interactions energy: -94.553 where: short stacking energy: -46.950 Base-Backbone interact. energy: -0.082 local terms energy: -62.339855 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -249.098239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.098239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.441066 (E_RNA) where: Base-Base interactions energy: -171.314 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.078 local terms energy: -78.048391 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -216.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.990772 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -62.448 Base-Backbone interact. energy: -1.128 local terms energy: -79.744002 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -19.003 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -230.697165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.697165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.703147 (E_RNA) where: Base-Base interactions energy: -152.701 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.423 local terms energy: -77.578634 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -209.257701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.257701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.393479 (E_RNA) where: Base-Base interactions energy: -130.560 where: short stacking energy: -60.309 Base-Backbone interact. energy: -0.603 local terms energy: -78.229883 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -220.496498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.496498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.552936 (E_RNA) where: Base-Base interactions energy: -147.742 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.154 local terms energy: -72.656840 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -192.418474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.418474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.440773 (E_RNA) where: Base-Base interactions energy: -122.636 where: short stacking energy: -60.261 Base-Backbone interact. energy: 0.479 local terms energy: -70.283971 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -162.646147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.646147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.777695 (E_RNA) where: Base-Base interactions energy: -107.010 where: short stacking energy: -44.135 Base-Backbone interact. energy: -0.121 local terms energy: -55.647143 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -183.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.903611 (E_RNA) where: Base-Base interactions energy: -120.754 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.006 local terms energy: -63.144032 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -156.348181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.348181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.486276 (E_RNA) where: Base-Base interactions energy: -99.651 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.197 local terms energy: -56.638704 where: bonds (distance) C4'-P energy: -2.789 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -158.146216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.146216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.225776 (E_RNA) where: Base-Base interactions energy: -96.507 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.118 local terms energy: -61.600283 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -2.544 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -249.521717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.521717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.800818 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.286 local terms energy: -83.436971 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -243.563485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.563485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.848290 (E_RNA) where: Base-Base interactions energy: -164.139 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.000 local terms energy: -79.709293 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -235.276513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.276513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.482221 (E_RNA) where: Base-Base interactions energy: -162.415 where: short stacking energy: -72.988 Base-Backbone interact. energy: 0.512 local terms energy: -73.579322 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -225.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.661008 (E_RNA) where: Base-Base interactions energy: -154.333 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.004 local terms energy: -71.323747 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -193.878945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.878945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.919791 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.149 local terms energy: -71.305222 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -198.810818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.810818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.873998 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.237 local terms energy: -69.735971 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -207.964138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.964138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.514808 (E_RNA) where: Base-Base interactions energy: -141.373 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.141 local terms energy: -67.000250 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -8.126 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.551 (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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -191.930503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.930503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.987036 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.529 local terms energy: -68.443651 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -151.053183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.053183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.107422 (E_RNA) where: Base-Base interactions energy: -96.246 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.520 local terms energy: -54.340804 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -150.952822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.952822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.177999 (E_RNA) where: Base-Base interactions energy: -93.365 where: short stacking energy: -43.712 Base-Backbone interact. energy: -1.378 local terms energy: -56.434940 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -237.644874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.644874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734679 (E_RNA) where: Base-Base interactions energy: -162.121 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.081 local terms energy: -75.533014 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -236.035396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.035396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.285154 (E_RNA) where: Base-Base interactions energy: -161.749 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.151 local terms energy: -74.385217 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -204.220028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.220028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.232734 (E_RNA) where: Base-Base interactions energy: -131.145 where: short stacking energy: -51.701 Base-Backbone interact. energy: -0.216 local terms energy: -72.870961 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -232.291667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.291667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.184362 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -63.053 Base-Backbone interact. energy: -0.254 local terms energy: -76.520150 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -207.464533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.766290 (E_RNA) where: Base-Base interactions energy: -139.055 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.333 local terms energy: -68.378096 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -10.367 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -196.119185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.119185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.154077 (E_RNA) where: Base-Base interactions energy: -134.637 where: short stacking energy: -60.477 Base-Backbone interact. energy: -1.389 local terms energy: -60.127781 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -166.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.791199 (E_RNA) where: Base-Base interactions energy: -101.928 where: short stacking energy: -46.626 Base-Backbone interact. energy: 0.216 local terms energy: -65.079572 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -174.428950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.428950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.600131 (E_RNA) where: Base-Base interactions energy: -111.454 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.088 local terms energy: -63.057839 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -155.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.878879 (E_RNA) where: Base-Base interactions energy: -92.387 where: short stacking energy: -41.991 Base-Backbone interact. energy: -0.274 local terms energy: -63.217489 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -154.657746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.657746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.673795 (E_RNA) where: Base-Base interactions energy: -100.614 where: short stacking energy: -42.082 Base-Backbone interact. energy: -0.054 local terms energy: -54.005830 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -248.480852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.480852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.480852 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -61.104 Base-Backbone interact. energy: 0.026 local terms energy: -82.869645 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -242.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569733 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.058 local terms energy: -81.758925 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -228.710827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.710827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.118934 (E_RNA) where: Base-Base interactions energy: -152.150 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.094 local terms energy: -76.874597 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -207.901871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.923569 (E_RNA) where: Base-Base interactions energy: -134.942 where: short stacking energy: -63.276 Base-Backbone interact. energy: -0.284 local terms energy: -72.697329 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -205.153942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.153942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.282204 (E_RNA) where: Base-Base interactions energy: -134.317 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.016 local terms energy: -70.949694 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -208.675277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.675277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.743084 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -66.514 Base-Backbone interact. energy: 0.210 local terms energy: -69.327194 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -169.762939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.762939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.191176 (E_RNA) where: Base-Base interactions energy: -109.463 where: short stacking energy: -53.515 Base-Backbone interact. energy: -0.060 local terms energy: -60.668339 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -190.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.846335 (E_RNA) where: Base-Base interactions energy: -120.236 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.177 local terms energy: -70.433142 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -167.527185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.527185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.561444 (E_RNA) where: Base-Base interactions energy: -109.499 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.133 local terms energy: -57.928970 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -144.216917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.216917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.416531 (E_RNA) where: Base-Base interactions energy: -92.829 where: short stacking energy: -46.810 Base-Backbone interact. energy: 1.859 local terms energy: -53.447026 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -239.576506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.547507 (E_RNA) where: Base-Base interactions energy: -159.095 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.314 local terms energy: -81.138401 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -20.068 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -235.585380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.026366 (E_RNA) where: Base-Base interactions energy: -157.790 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.468 local terms energy: -77.768223 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.388 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -239.723465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.723465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.962509 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.262 local terms energy: -82.731600 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -195.368878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.368878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.422837 (E_RNA) where: Base-Base interactions energy: -123.084 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.185 local terms energy: -72.154158 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -208.002673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.002673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.420997 (E_RNA) where: Base-Base interactions energy: -143.313 where: short stacking energy: -61.023 Base-Backbone interact. energy: -0.996 local terms energy: -64.112788 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -177.137952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.137952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.218867 (E_RNA) where: Base-Base interactions energy: -110.214 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.120 local terms energy: -66.884842 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -199.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.648484 (E_RNA) where: Base-Base interactions energy: -133.935 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.175 local terms energy: -65.538876 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -167.314259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.314259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.462733 (E_RNA) where: Base-Base interactions energy: -100.580 where: short stacking energy: -47.889 Base-Backbone interact. energy: -0.030 local terms energy: -66.852567 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -171.668790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.668790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773003 (E_RNA) where: Base-Base interactions energy: -108.122 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.496 local terms energy: -63.154555 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -160.025903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.025903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.049093 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.895 local terms energy: -68.942674 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -245.354087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.354087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.517295 (E_RNA) where: Base-Base interactions energy: -163.231 where: short stacking energy: -80.261 Base-Backbone interact. energy: -1.737 local terms energy: -80.548975 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -242.223479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.223479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.311938 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.048 local terms energy: -80.483812 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -209.529238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529238 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -64.847 Base-Backbone interact. energy: -1.706 local terms energy: -75.980236 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -198.894804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.894804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958654 (E_RNA) where: Base-Base interactions energy: -129.251 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.217 local terms energy: -69.490487 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -183.856542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.856542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.024998 (E_RNA) where: Base-Base interactions energy: -102.261 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.331 local terms energy: -81.432608 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -187.467519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.467519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568528 (E_RNA) where: Base-Base interactions energy: -116.675 where: short stacking energy: -60.297 Base-Backbone interact. energy: -0.140 local terms energy: -70.753111 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -190.879100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.879100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.200535 (E_RNA) where: Base-Base interactions energy: -125.848 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.690 local terms energy: -64.661713 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -172.515488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.515488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.559486 (E_RNA) where: Base-Base interactions energy: -101.847 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.555 local terms energy: -70.157477 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -166.722949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.790872 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -45.220 Base-Backbone interact. energy: 0.822 local terms energy: -50.963059 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -157.577723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.696738 (E_RNA) where: Base-Base interactions energy: -103.048 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.191 local terms energy: -54.457868 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -239.528880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.528880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.139337 (E_RNA) where: Base-Base interactions energy: -158.495 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.411 local terms energy: -81.233813 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -234.750866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.750866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.036275 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.065 local terms energy: -80.665239 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -216.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.646020 (E_RNA) where: Base-Base interactions energy: -137.796 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.379 local terms energy: -78.471064 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -197.903962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.064656 (E_RNA) where: Base-Base interactions energy: -126.427 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.112 local terms energy: -71.526027 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -187.652599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.652599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.662111 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -58.387 Base-Backbone interact. energy: -1.166 local terms energy: -65.550879 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -215.328645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.328645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.448510 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -61.830 Base-Backbone interact. energy: 1.970 local terms energy: -69.567744 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -207.573047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.573047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.265982 (E_RNA) where: Base-Base interactions energy: -137.223 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.708 local terms energy: -70.335382 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -165.088093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.088093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.234523 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -49.690 Base-Backbone interact. energy: -1.459 local terms energy: -65.148720 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -163.938661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.938661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.115572 (E_RNA) where: Base-Base interactions energy: -113.489 where: short stacking energy: -54.829 Base-Backbone interact. energy: -0.904 local terms energy: -49.721803 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -155.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.080446 (E_RNA) where: Base-Base interactions energy: -101.056 where: short stacking energy: -39.691 Base-Backbone interact. energy: 0.940 local terms energy: -54.964130 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -236.634453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.704116 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -68.388 Base-Backbone interact. energy: -0.135 local terms energy: -80.533754 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -237.188125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.188125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.679653 (E_RNA) where: Base-Base interactions energy: -157.281 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.622 local terms energy: -79.776589 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -213.387855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.478618 (E_RNA) where: Base-Base interactions energy: -135.320 where: short stacking energy: -65.154 Base-Backbone interact. energy: -0.082 local terms energy: -78.077071 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -198.984526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.984526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.018156 (E_RNA) where: Base-Base interactions energy: -125.965 where: short stacking energy: -62.568 Base-Backbone interact. energy: -0.158 local terms energy: -72.895250 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -199.164192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164192 (E_RNA) where: Base-Base interactions energy: -126.607 where: short stacking energy: -61.781 Base-Backbone interact. energy: -2.011 local terms energy: -70.546837 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -194.805225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.951568 (E_RNA) where: Base-Base interactions energy: -118.661 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.263 local terms energy: -76.028310 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -189.589547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.589547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.589748 (E_RNA) where: Base-Base interactions energy: -114.250 where: short stacking energy: -55.483 Base-Backbone interact. energy: -1.697 local terms energy: -73.642395 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -156.505434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.505434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.569263 (E_RNA) where: Base-Base interactions energy: -105.239 where: short stacking energy: -49.571 Base-Backbone interact. energy: -0.918 local terms energy: -50.412034 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -179.180203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.280261 (E_RNA) where: Base-Base interactions energy: -121.175 where: short stacking energy: -57.042 Base-Backbone interact. energy: 1.309 local terms energy: -59.414613 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -163.669790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.669790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.843836 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -48.806 Base-Backbone interact. energy: -0.137 local terms energy: -53.956399 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -235.422506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.422506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.541002 (E_RNA) where: Base-Base interactions energy: -161.565 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.120 local terms energy: -73.855697 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -217.619693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.619693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.642311 (E_RNA) where: Base-Base interactions energy: -142.423 where: short stacking energy: -62.215 Base-Backbone interact. energy: 2.842 local terms energy: -78.061854 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -226.746583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.746583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.929623 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.137 local terms energy: -78.659593 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -208.176181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.176181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.526279 (E_RNA) where: Base-Base interactions energy: -142.449 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.115 local terms energy: -65.962736 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -228.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.019945 (E_RNA) where: Base-Base interactions energy: -148.239 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.134 local terms energy: -80.647617 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -195.291626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.317941 (E_RNA) where: Base-Base interactions energy: -125.866 where: short stacking energy: -59.167 Base-Backbone interact. energy: -1.306 local terms energy: -68.145954 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -204.545242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.545242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.960146 (E_RNA) where: Base-Base interactions energy: -130.245 where: short stacking energy: -54.777 Base-Backbone interact. energy: -1.037 local terms energy: -73.678043 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -202.435157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.435157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.865941 (E_RNA) where: Base-Base interactions energy: -131.544 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.394 local terms energy: -71.927411 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 1.431 (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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -180.615710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.615710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.661005 (E_RNA) where: Base-Base interactions energy: -127.323 where: short stacking energy: -58.792 Base-Backbone interact. energy: 2.862 local terms energy: -56.199587 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -158.749037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.749037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.777594 (E_RNA) where: Base-Base interactions energy: -98.855 where: short stacking energy: -43.045 Base-Backbone interact. energy: -1.003 local terms energy: -58.919694 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -244.782180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.782180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.169386 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.006 local terms energy: -78.064089 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -20.572 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -224.541271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.541271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.675453 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.283 local terms energy: -69.973772 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -217.563503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.743810 (E_RNA) where: Base-Base interactions energy: -141.037 where: short stacking energy: -50.306 Base-Backbone interact. energy: -1.119 local terms energy: -75.588027 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -216.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741004 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -57.857 Base-Backbone interact. energy: -1.537 local terms energy: -72.073080 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -206.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.990266 (E_RNA) where: Base-Base interactions energy: -139.152 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.699 local terms energy: -67.139475 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -205.675592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.675592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.084042 (E_RNA) where: Base-Base interactions energy: -142.271 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.764 local terms energy: -63.048778 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -8.542 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -199.704034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.704034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.910815 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -60.365 Base-Backbone interact. energy: -1.374 local terms energy: -62.393372 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -189.005977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.005977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.027007 (E_RNA) where: Base-Base interactions energy: -122.796 where: short stacking energy: -60.037 Base-Backbone interact. energy: -0.003 local terms energy: -66.228265 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -168.362002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.362002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.744156 (E_RNA) where: Base-Base interactions energy: -114.394 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.092 local terms energy: -54.258359 where: bonds (distance) C4'-P energy: -5.342 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -2.393 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -149.568668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.568668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.613135 (E_RNA) where: Base-Base interactions energy: -93.620 where: short stacking energy: -39.071 Base-Backbone interact. energy: 1.232 local terms energy: -57.224216 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -244.676978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.676978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.099438 (E_RNA) where: Base-Base interactions energy: -166.934 where: short stacking energy: -74.666 Base-Backbone interact. energy: -0.228 local terms energy: -77.936913 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -242.648344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.648344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.714747 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.216 local terms energy: -79.825811 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -208.766876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.766876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.011697 (E_RNA) where: Base-Base interactions energy: -133.363 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.060 local terms energy: -75.588863 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -218.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.132193 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.293 local terms energy: -77.594834 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -210.118326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309224 (E_RNA) where: Base-Base interactions energy: -133.987 where: short stacking energy: -61.340 Base-Backbone interact. energy: -0.647 local terms energy: -75.674760 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -201.710225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.710225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.747111 (E_RNA) where: Base-Base interactions energy: -129.791 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.664 local terms energy: -71.292317 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -199.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.644835 (E_RNA) where: Base-Base interactions energy: -132.161 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.401 local terms energy: -67.082524 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -186.201343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.201343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.234786 (E_RNA) where: Base-Base interactions energy: -126.388 where: short stacking energy: -58.469 Base-Backbone interact. energy: -0.067 local terms energy: -59.780247 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -168.463095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.463095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.530271 (E_RNA) where: Base-Base interactions energy: -104.528 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.795 local terms energy: -63.206712 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -150.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.859223 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -47.146 Base-Backbone interact. energy: 2.820 local terms energy: -51.136387 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -241.845083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.264999 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.642 local terms energy: -83.150711 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -242.428974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.428974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.596476 (E_RNA) where: Base-Base interactions energy: -161.574 where: short stacking energy: -73.587 Base-Backbone interact. energy: -0.192 local terms energy: -80.830720 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -221.210347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.210347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.501981 (E_RNA) where: Base-Base interactions energy: -148.671 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.685 local terms energy: -72.145980 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -208.773472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.773472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.862899 (E_RNA) where: Base-Base interactions energy: -134.387 where: short stacking energy: -63.227 Base-Backbone interact. energy: -0.083 local terms energy: -74.393615 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -207.864721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.864721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.875954 (E_RNA) where: Base-Base interactions energy: -134.330 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.006 local terms energy: -73.539326 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -199.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.881788 (E_RNA) where: Base-Base interactions energy: -126.790 where: short stacking energy: -62.692 Base-Backbone interact. energy: -2.076 local terms energy: -71.015903 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -196.894388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.894388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.062714 (E_RNA) where: Base-Base interactions energy: -118.026 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.059 local terms energy: -78.977259 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -210.620816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.620816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.748603 (E_RNA) where: Base-Base interactions energy: -136.503 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.117 local terms energy: -74.128828 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -165.156567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.156567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.156567 (E_RNA) where: Base-Base interactions energy: -103.854 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.357 local terms energy: -60.944686 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -156.575331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.957127 (E_RNA) where: Base-Base interactions energy: -97.850 where: short stacking energy: -44.226 Base-Backbone interact. energy: -0.300 local terms energy: -58.806835 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -247.052782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.052782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.148536 (E_RNA) where: Base-Base interactions energy: -166.332 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.550 local terms energy: -80.266209 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -245.996082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.996082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.418256 (E_RNA) where: Base-Base interactions energy: -160.584 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.341 local terms energy: -85.493038 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -230.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.468031 (E_RNA) where: Base-Base interactions energy: -148.855 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.181 local terms energy: -81.431701 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -206.636947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.636947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.842825 (E_RNA) where: Base-Base interactions energy: -142.885 where: short stacking energy: -57.266 Base-Backbone interact. energy: 1.584 local terms energy: -65.542379 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -195.166242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.166242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718799 (E_RNA) where: Base-Base interactions energy: -127.256 where: short stacking energy: -55.279 Base-Backbone interact. energy: -0.105 local terms energy: -68.357872 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -186.736269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.736269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.749750 (E_RNA) where: Base-Base interactions energy: -117.520 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.506 local terms energy: -68.724120 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -191.631478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.631478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.729165 (E_RNA) where: Base-Base interactions energy: -123.355 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.015 local terms energy: -68.358873 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -185.538852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.538852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.560556 (E_RNA) where: Base-Base interactions energy: -112.419 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.074 local terms energy: -73.067370 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -163.310408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.310408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.444101 (E_RNA) where: Base-Base interactions energy: -106.414 where: short stacking energy: -45.672 Base-Backbone interact. energy: 0.113 local terms energy: -57.142943 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -9.734 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -167.339054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.339054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.363851 (E_RNA) where: Base-Base interactions energy: -105.039 where: short stacking energy: -50.493 Base-Backbone interact. energy: -1.929 local terms energy: -60.396048 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -244.956180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.956180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.251810 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.284 local terms energy: -73.499700 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -250.123546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.123546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.188758 (E_RNA) where: Base-Base interactions energy: -163.250 where: short stacking energy: -66.392 Base-Backbone interact. energy: -1.163 local terms energy: -85.776133 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -216.725477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.725477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.898581 (E_RNA) where: Base-Base interactions energy: -144.736 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.236 local terms energy: -71.926940 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -235.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851720 (E_RNA) where: Base-Base interactions energy: -164.397 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.486 local terms energy: -70.968698 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -184.398496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.398496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.017071 (E_RNA) where: Base-Base interactions energy: -119.348 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.417 local terms energy: -65.251751 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -192.088189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.088189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.088189 (E_RNA) where: Base-Base interactions energy: -122.644 where: short stacking energy: -57.043 Base-Backbone interact. energy: -1.570 local terms energy: -67.874322 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -213.973555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.973555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.426328 (E_RNA) where: Base-Base interactions energy: -140.962 where: short stacking energy: -53.551 Base-Backbone interact. energy: -1.259 local terms energy: -72.205285 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -163.435490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.435490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.898609 (E_RNA) where: Base-Base interactions energy: -110.002 where: short stacking energy: -50.734 Base-Backbone interact. energy: -0.272 local terms energy: -53.624649 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -164.865525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.865525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.225166 (E_RNA) where: Base-Base interactions energy: -108.030 where: short stacking energy: -46.438 Base-Backbone interact. energy: 0.114 local terms energy: -57.309901 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -155.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.946425 (E_RNA) where: Base-Base interactions energy: -101.959 where: short stacking energy: -40.067 Base-Backbone interact. energy: -0.586 local terms energy: -56.400481 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -248.095768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.095768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442727 (E_RNA) where: Base-Base interactions energy: -164.822 where: short stacking energy: -68.934 Base-Backbone interact. energy: -0.447 local terms energy: -83.174128 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -240.802478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.802478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.053874 (E_RNA) where: Base-Base interactions energy: -162.681 where: short stacking energy: -77.357 Base-Backbone interact. energy: -1.914 local terms energy: -76.458707 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -239.962518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.962518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.351473 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.059 local terms energy: -82.320432 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -228.078468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.078468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.412781 (E_RNA) where: Base-Base interactions energy: -151.074 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.223 local terms energy: -77.115964 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -174.912955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.912955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.035598 (E_RNA) where: Base-Base interactions energy: -103.449 where: short stacking energy: -51.229 Base-Backbone interact. energy: -0.049 local terms energy: -71.538089 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -212.446453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.446453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.723068 (E_RNA) where: Base-Base interactions energy: -138.435 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.070 local terms energy: -74.217258 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -217.756065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.756065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.904387 (E_RNA) where: Base-Base interactions energy: -141.730 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.005 local terms energy: -76.169495 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -169.500460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.973213 (E_RNA) where: Base-Base interactions energy: -103.949 where: short stacking energy: -51.337 Base-Backbone interact. energy: 0.867 local terms energy: -66.891230 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -169.926962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.035995 (E_RNA) where: Base-Base interactions energy: -108.102 where: short stacking energy: -50.979 Base-Backbone interact. energy: 0.239 local terms energy: -62.172331 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -164.282083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.282083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.387178 (E_RNA) where: Base-Base interactions energy: -107.168 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.255 local terms energy: -56.965073 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -247.071862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.071862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.227990 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.339 local terms energy: -83.538291 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -242.533004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.533004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.188900 (E_RNA) where: Base-Base interactions energy: -153.112 where: short stacking energy: -65.802 Base-Backbone interact. energy: -0.095 local terms energy: -89.982368 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.656 (S_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: 256 Temperature: 1.000000 Total energy: -235.835739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.835739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.075827 (E_RNA) where: Base-Base interactions energy: -154.589 where: short stacking energy: -64.810 Base-Backbone interact. energy: -0.017 local terms energy: -81.469750 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -208.896831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.896831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.896831 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.252 local terms energy: -73.331881 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -192.713055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.713055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.772881 (E_RNA) where: Base-Base interactions energy: -122.675 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.540 local terms energy: -69.558150 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -184.375930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.375930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.375930 (E_RNA) where: Base-Base interactions energy: -122.418 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.151 local terms energy: -61.807261 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -213.023691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.023691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.630377 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.570 local terms energy: -81.217248 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.607 (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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -166.997133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.092551 (E_RNA) where: Base-Base interactions energy: -106.628 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.170 local terms energy: -60.294297 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -169.186656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.186656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.518958 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -46.904 Base-Backbone interact. energy: -0.898 local terms energy: -58.570083 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -165.860177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.860177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.103082 (E_RNA) where: Base-Base interactions energy: -105.852 where: short stacking energy: -48.762 Base-Backbone interact. energy: -0.027 local terms energy: -60.223339 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -232.599121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.599121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262691 (E_RNA) where: Base-Base interactions energy: -156.182 where: short stacking energy: -62.560 Base-Backbone interact. energy: -0.459 local terms energy: -76.621812 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -240.250110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.250110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.408080 (E_RNA) where: Base-Base interactions energy: -165.676 where: short stacking energy: -73.750 Base-Backbone interact. energy: 0.171 local terms energy: -74.902898 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -233.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.948612 (E_RNA) where: Base-Base interactions energy: -159.286 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.013 local terms energy: -74.649545 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -212.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.885809 (E_RNA) where: Base-Base interactions energy: -134.210 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.792 local terms energy: -77.883721 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -204.613826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.745036 (E_RNA) where: Base-Base interactions energy: -132.153 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.879 local terms energy: -71.712663 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -218.145439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534689 (E_RNA) where: Base-Base interactions energy: -150.631 where: short stacking energy: -62.204 Base-Backbone interact. energy: 0.092 local terms energy: -67.995326 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -196.471824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.471824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.839186 (E_RNA) where: Base-Base interactions energy: -129.920 where: short stacking energy: -59.361 Base-Backbone interact. energy: -1.352 local terms energy: -65.566431 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -8.610 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -156.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.956213 (E_RNA) where: Base-Base interactions energy: -95.904 where: short stacking energy: -41.883 Base-Backbone interact. energy: 0.019 local terms energy: -61.071363 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -165.903012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.903012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.932721 (E_RNA) where: Base-Base interactions energy: -100.939 where: short stacking energy: -51.180 Base-Backbone interact. energy: 0.312 local terms energy: -65.304945 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -167.487043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.487043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.513546 (E_RNA) where: Base-Base interactions energy: -99.382 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.211 local terms energy: -67.920147 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -243.685763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.685763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.987671 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -72.145 Base-Backbone interact. energy: 0.494 local terms energy: -78.696392 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -240.613068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.613068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.640836 (E_RNA) where: Base-Base interactions energy: -156.852 where: short stacking energy: -69.690 Base-Backbone interact. energy: -0.013 local terms energy: -83.775938 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -210.787887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.787887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.089870 (E_RNA) where: Base-Base interactions energy: -135.715 where: short stacking energy: -56.372 Base-Backbone interact. energy: -0.236 local terms energy: -75.138253 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -226.029629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.029629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558994 (E_RNA) where: Base-Base interactions energy: -148.964 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.102 local terms energy: -77.493378 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -227.816201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.986000 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.282 local terms energy: -75.720067 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -209.009150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.009150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.306985 (E_RNA) where: Base-Base interactions energy: -137.935 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.859 local terms energy: -70.513144 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -179.119654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.119654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.140991 (E_RNA) where: Base-Base interactions energy: -116.463 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.380 local terms energy: -62.298131 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -155.091829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.091829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.133983 (E_RNA) where: Base-Base interactions energy: -90.094 where: short stacking energy: -38.083 Base-Backbone interact. energy: -0.213 local terms energy: -64.826289 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -176.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.503346 (E_RNA) where: Base-Base interactions energy: -110.793 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.201 local terms energy: -65.510046 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -170.447933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.447933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.601341 (E_RNA) where: Base-Base interactions energy: -102.761 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.297 local terms energy: -67.543439 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -241.373922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.373922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549961 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -70.048 Base-Backbone interact. energy: -0.010 local terms energy: -81.877161 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -218.899885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.899885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.899885 (E_RNA) where: Base-Base interactions energy: -144.864 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.253 local terms energy: -73.782862 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -228.135347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.578560 (E_RNA) where: Base-Base interactions energy: -151.727 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.014 local terms energy: -76.837511 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.443 (S_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: 259 Temperature: 1.050000 Total energy: -216.780331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.780331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.061786 (E_RNA) where: Base-Base interactions energy: -144.958 where: short stacking energy: -64.159 Base-Backbone interact. energy: -0.716 local terms energy: -71.387520 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -219.518596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.569761 (E_RNA) where: Base-Base interactions energy: -144.625 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.420 local terms energy: -74.524716 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -190.197805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.197805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.839435 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.146 local terms energy: -66.661537 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -217.105362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.105362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416216 (E_RNA) where: Base-Base interactions energy: -142.087 where: short stacking energy: -66.417 Base-Backbone interact. energy: -0.323 local terms energy: -75.005310 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -189.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.771770 (E_RNA) where: Base-Base interactions energy: -118.800 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.510 local terms energy: -70.462051 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -161.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.009843 (E_RNA) where: Base-Base interactions energy: -96.407 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.173 local terms energy: -65.429640 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -148.535584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.535584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.627267 (E_RNA) where: Base-Base interactions energy: -92.413 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.788 local terms energy: -55.426814 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -1.378 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -244.235596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560645 (E_RNA) where: Base-Base interactions energy: -157.683 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.323 local terms energy: -86.554256 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -231.037779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.037779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085333 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.907 local terms energy: -81.061379 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -234.737847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.737847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.789654 (E_RNA) where: Base-Base interactions energy: -162.162 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.607 local terms energy: -72.020829 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -206.448328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.448328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.937698 (E_RNA) where: Base-Base interactions energy: -143.182 where: short stacking energy: -62.708 Base-Backbone interact. energy: -0.935 local terms energy: -62.820640 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -212.442766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.442766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.096828 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -66.309 Base-Backbone interact. energy: -1.098 local terms energy: -64.903820 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -182.889720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.889720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.979224 (E_RNA) where: Base-Base interactions energy: -116.365 where: short stacking energy: -54.539 Base-Backbone interact. energy: -0.009 local terms energy: -66.605137 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -204.484069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.484069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.484069 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.170 local terms energy: -75.519345 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -192.356135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.356135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.388115 (E_RNA) where: Base-Base interactions energy: -123.123 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.969 local terms energy: -68.295691 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -150.320336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.320336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.401578 (E_RNA) where: Base-Base interactions energy: -85.977 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.103 local terms energy: -64.321149 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -182.499904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.499904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.509210 (E_RNA) where: Base-Base interactions energy: -119.264 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.113 local terms energy: -63.132456 where: bonds (distance) C4'-P energy: -7.892 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -251.398387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.897436 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.006 local terms energy: -86.880825 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -238.023584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.023584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.218827 (E_RNA) where: Base-Base interactions energy: -163.049 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.501 local terms energy: -74.669464 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -226.854305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.854305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.887136 (E_RNA) where: Base-Base interactions energy: -149.830 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.151 local terms energy: -76.905249 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -213.235016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269746 (E_RNA) where: Base-Base interactions energy: -143.100 where: short stacking energy: -60.895 Base-Backbone interact. energy: 0.353 local terms energy: -70.522580 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -197.569499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.569499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.838450 (E_RNA) where: Base-Base interactions energy: -128.662 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.854 local terms energy: -68.321748 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -213.155637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.155637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.173357 (E_RNA) where: Base-Base interactions energy: -143.057 where: short stacking energy: -65.000 Base-Backbone interact. energy: 2.416 local terms energy: -72.532052 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -187.513904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.513904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.729617 (E_RNA) where: Base-Base interactions energy: -121.792 where: short stacking energy: -58.884 Base-Backbone interact. energy: -0.006 local terms energy: -65.931221 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -193.265657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.265657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.265657 (E_RNA) where: Base-Base interactions energy: -122.379 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.490 local terms energy: -70.396556 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -170.549935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.549935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.621777 (E_RNA) where: Base-Base interactions energy: -109.678 where: short stacking energy: -45.380 Base-Backbone interact. energy: 0.740 local terms energy: -61.683943 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -158.329646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.329646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.354586 (E_RNA) where: Base-Base interactions energy: -104.693 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.211 local terms energy: -53.450070 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -244.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.461296 (E_RNA) where: Base-Base interactions energy: -161.163 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.390 local terms energy: -83.908239 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -228.696623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.696623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.041880 (E_RNA) where: Base-Base interactions energy: -152.344 where: short stacking energy: -66.034 Base-Backbone interact. energy: -0.022 local terms energy: -76.675916 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -232.024732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.136171 (E_RNA) where: Base-Base interactions energy: -150.925 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.013 local terms energy: -81.198048 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -230.340057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.340057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.376112 (E_RNA) where: Base-Base interactions energy: -152.411 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.132 local terms energy: -77.832698 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -211.984222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.984222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.125999 (E_RNA) where: Base-Base interactions energy: -136.324 where: short stacking energy: -70.605 Base-Backbone interact. energy: -0.289 local terms energy: -75.512849 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -191.706097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.706097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.821321 (E_RNA) where: Base-Base interactions energy: -127.310 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.117 local terms energy: -64.394201 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -196.003262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.003262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.023695 (E_RNA) where: Base-Base interactions energy: -121.351 where: short stacking energy: -59.630 Base-Backbone interact. energy: -1.454 local terms energy: -73.218599 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -160.278316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.278316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.467977 (E_RNA) where: Base-Base interactions energy: -112.398 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.063 local terms energy: -48.006997 where: bonds (distance) C4'-P energy: -6.107 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -161.891537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.891537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.891537 (E_RNA) where: Base-Base interactions energy: -101.151 where: short stacking energy: -51.255 Base-Backbone interact. energy: -0.328 local terms energy: -60.413148 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -173.991194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.991194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.090263 (E_RNA) where: Base-Base interactions energy: -118.309 where: short stacking energy: -52.167 Base-Backbone interact. energy: 0.586 local terms energy: -56.367041 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -245.834263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.834263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.916375 (E_RNA) where: Base-Base interactions energy: -164.206 where: short stacking energy: -65.612 Base-Backbone interact. energy: 0.058 local terms energy: -81.768893 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -231.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.666833 (E_RNA) where: Base-Base interactions energy: -157.384 where: short stacking energy: -68.842 Base-Backbone interact. energy: -0.036 local terms energy: -74.247461 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -229.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.964456 (E_RNA) where: Base-Base interactions energy: -157.239 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.750 local terms energy: -71.975458 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -205.334397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.726212 (E_RNA) where: Base-Base interactions energy: -127.925 where: short stacking energy: -66.535 Base-Backbone interact. energy: -0.087 local terms energy: -77.714512 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -200.041718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.041718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.169948 (E_RNA) where: Base-Base interactions energy: -124.249 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.031 local terms energy: -75.889991 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -204.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.558959 (E_RNA) where: Base-Base interactions energy: -131.261 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.521 local terms energy: -72.777615 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -191.347392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.347392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.592091 (E_RNA) where: Base-Base interactions energy: -118.819 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.321 local terms energy: -72.451684 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -162.095097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.095097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.191085 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -54.220 Base-Backbone interact. energy: 1.619 local terms energy: -53.661057 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -167.725586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.725586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.755188 (E_RNA) where: Base-Base interactions energy: -100.924 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.079 local terms energy: -66.751852 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -164.854626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.854626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.073845 (E_RNA) where: Base-Base interactions energy: -108.865 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.487 local terms energy: -55.721340 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -231.797689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.797689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.859899 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.026 local terms energy: -77.609668 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -231.399822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729873 (E_RNA) where: Base-Base interactions energy: -152.496 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.327 local terms energy: -78.906882 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -229.266261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.266261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.589080 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.082 local terms energy: -74.393544 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -214.573888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.573888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.247030 (E_RNA) where: Base-Base interactions energy: -143.719 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.383 local terms energy: -71.145388 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -211.176118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.176118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241158 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.572 local terms energy: -75.589664 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -175.789122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.789122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.842403 (E_RNA) where: Base-Base interactions energy: -110.250 where: short stacking energy: -51.792 Base-Backbone interact. energy: -1.774 local terms energy: -63.819007 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -188.763366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.763366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.784545 (E_RNA) where: Base-Base interactions energy: -125.033 where: short stacking energy: -60.453 Base-Backbone interact. energy: 1.019 local terms energy: -64.770633 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -155.424233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.424233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.487339 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -51.496 Base-Backbone interact. energy: -0.036 local terms energy: -60.397563 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -152.055900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.055900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.165135 (E_RNA) where: Base-Base interactions energy: -101.650 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.210 local terms energy: -50.305046 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -155.935678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.935678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.007914 (E_RNA) where: Base-Base interactions energy: -100.774 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.455 local terms energy: -54.778617 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -5.514 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -243.747298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.747298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.145434 (E_RNA) where: Base-Base interactions energy: -161.857 where: short stacking energy: -78.332 Base-Backbone interact. energy: -0.160 local terms energy: -82.128417 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -243.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.953686 (E_RNA) where: Base-Base interactions energy: -164.985 where: short stacking energy: -71.673 Base-Backbone interact. energy: 0.235 local terms energy: -79.203763 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -236.100338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.100338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.210924 (E_RNA) where: Base-Base interactions energy: -153.840 where: short stacking energy: -69.724 Base-Backbone interact. energy: -1.096 local terms energy: -81.274498 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -215.423034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.423034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.816917 (E_RNA) where: Base-Base interactions energy: -142.404 where: short stacking energy: -60.871 Base-Backbone interact. energy: -1.039 local terms energy: -72.373965 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -203.533966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.216398 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -67.057 Base-Backbone interact. energy: -1.002 local terms energy: -70.428256 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.682 (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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -209.807587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.807587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.877308 (E_RNA) where: Base-Base interactions energy: -139.004 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.061 local terms energy: -70.811624 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -190.157646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.157646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434580 (E_RNA) where: Base-Base interactions energy: -116.589 where: short stacking energy: -58.011 Base-Backbone interact. energy: 0.518 local terms energy: -74.363786 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -163.924768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.924768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.924768 (E_RNA) where: Base-Base interactions energy: -99.803 where: short stacking energy: -36.727 Base-Backbone interact. energy: -1.094 local terms energy: -63.027272 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -158.272617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.272617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.371195 (E_RNA) where: Base-Base interactions energy: -110.433 where: short stacking energy: -47.677 Base-Backbone interact. energy: 1.037 local terms energy: -48.975671 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -162.431800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.431800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.565170 (E_RNA) where: Base-Base interactions energy: -108.306 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.100 local terms energy: -54.160035 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -244.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.711512 (E_RNA) where: Base-Base interactions energy: -166.827 where: short stacking energy: -75.989 Base-Backbone interact. energy: 0.355 local terms energy: -78.239373 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -237.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.697097 (E_RNA) where: Base-Base interactions energy: -153.181 where: short stacking energy: -76.320 Base-Backbone interact. energy: -0.003 local terms energy: -84.513132 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -205.792357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.792357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.792357 (E_RNA) where: Base-Base interactions energy: -126.405 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.136 local terms energy: -79.250709 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -212.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.736792 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.009 local terms energy: -78.519845 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -203.699434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.699434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.793950 (E_RNA) where: Base-Base interactions energy: -136.679 where: short stacking energy: -62.511 Base-Backbone interact. energy: 0.306 local terms energy: -67.421062 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -179.614079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.614079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.693447 (E_RNA) where: Base-Base interactions energy: -123.133 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.005 local terms energy: -56.556019 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -167.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.649792 (E_RNA) where: Base-Base interactions energy: -103.489 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.143 local terms energy: -64.017308 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -181.506124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.506124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.524857 (E_RNA) where: Base-Base interactions energy: -125.722 where: short stacking energy: -54.912 Base-Backbone interact. energy: -0.288 local terms energy: -55.514539 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -3.417 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -173.092014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.092014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.416487 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -52.503 Base-Backbone interact. energy: -0.405 local terms energy: -55.587186 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -159.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.439142 (E_RNA) where: Base-Base interactions energy: -97.889 where: short stacking energy: -46.162 Base-Backbone interact. energy: -0.127 local terms energy: -61.423322 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -248.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.223689 (E_RNA) where: Base-Base interactions energy: -164.216 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.738 local terms energy: -84.269822 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -233.322665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.322665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717284 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.411 local terms energy: -74.422285 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.395 (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: 267 Temperature: 1.000000 Total energy: -212.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.127789 (E_RNA) where: Base-Base interactions energy: -132.147 where: short stacking energy: -62.329 Base-Backbone interact. energy: -1.224 local terms energy: -79.756380 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -221.949758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.949758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.107857 (E_RNA) where: Base-Base interactions energy: -150.790 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.093 local terms energy: -71.224514 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -201.931675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.931675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.112742 (E_RNA) where: Base-Base interactions energy: -129.020 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.638 local terms energy: -72.455003 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -190.619719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.619719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.924519 (E_RNA) where: Base-Base interactions energy: -119.254 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.095 local terms energy: -71.575605 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -173.848190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.848190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.017073 (E_RNA) where: Base-Base interactions energy: -106.517 where: short stacking energy: -43.881 Base-Backbone interact. energy: -0.840 local terms energy: -66.660412 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -174.233880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.303529 (E_RNA) where: Base-Base interactions energy: -110.301 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.992 local terms energy: -63.009956 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -187.168580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.168580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.198913 (E_RNA) where: Base-Base interactions energy: -122.690 where: short stacking energy: -49.331 Base-Backbone interact. energy: -1.233 local terms energy: -63.275971 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -161.003000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.003000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.033870 (E_RNA) where: Base-Base interactions energy: -101.534 where: short stacking energy: -50.869 Base-Backbone interact. energy: -0.089 local terms energy: -59.410760 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -245.047711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.047711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.539792 (E_RNA) where: Base-Base interactions energy: -161.611 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.093 local terms energy: -83.836136 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -233.608466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.608466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.086469 (E_RNA) where: Base-Base interactions energy: -151.760 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.011 local terms energy: -82.314575 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.408 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: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -216.447892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.447892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.081617 (E_RNA) where: Base-Base interactions energy: -151.495 where: short stacking energy: -67.118 Base-Backbone interact. energy: -0.089 local terms energy: -65.497059 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.634 (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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -219.334405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.334405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.365779 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -73.354 Base-Backbone interact. energy: -0.239 local terms energy: -78.266623 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -193.232184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.232184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.316073 (E_RNA) where: Base-Base interactions energy: -125.761 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.032 local terms energy: -67.523849 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -210.799542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.799542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.128356 (E_RNA) where: Base-Base interactions energy: -143.591 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.299 local terms energy: -67.237792 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -192.844104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.844104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.844104 (E_RNA) where: Base-Base interactions energy: -122.147 where: short stacking energy: -60.278 Base-Backbone interact. energy: 0.879 local terms energy: -71.576646 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -176.597724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.597724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.788858 (E_RNA) where: Base-Base interactions energy: -113.338 where: short stacking energy: -54.294 Base-Backbone interact. energy: -0.087 local terms energy: -63.364443 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -173.596131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.596131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.082069 (E_RNA) where: Base-Base interactions energy: -109.451 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.128 local terms energy: -64.503072 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -163.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.197166 (E_RNA) where: Base-Base interactions energy: -111.820 where: short stacking energy: -50.258 Base-Backbone interact. energy: -0.343 local terms energy: -52.034095 where: bonds (distance) C4'-P energy: -6.996 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.730 (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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -251.203266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.356266 (E_RNA) where: Base-Base interactions energy: -168.941 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.851 local terms energy: -81.564345 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -231.572104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.572104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.883709 (E_RNA) where: Base-Base interactions energy: -148.224 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.970 local terms energy: -82.689842 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -230.805260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.805260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814880 (E_RNA) where: Base-Base interactions energy: -154.354 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.143 local terms energy: -76.318203 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -200.426942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.426942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.512216 (E_RNA) where: Base-Base interactions energy: -132.935 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.669 local terms energy: -66.907358 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -197.468131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468131 (E_RNA) where: Base-Base interactions energy: -127.670 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.396 local terms energy: -69.402665 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -230.646181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.357212 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.810 local terms energy: -74.762211 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -189.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.840885 (E_RNA) where: Base-Base interactions energy: -127.227 where: short stacking energy: -66.325 Base-Backbone interact. energy: 0.504 local terms energy: -63.118287 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -184.822270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.822270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.863152 (E_RNA) where: Base-Base interactions energy: -114.317 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.220 local terms energy: -70.325960 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -153.630913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.630913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.751786 (E_RNA) where: Base-Base interactions energy: -91.911 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.347 local terms energy: -61.494013 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -168.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.648310 (E_RNA) where: Base-Base interactions energy: -114.604 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.006 local terms energy: -54.039217 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -237.341634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.421577 (E_RNA) where: Base-Base interactions energy: -155.108 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.299 local terms energy: -82.014437 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -237.952517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.398130 (E_RNA) where: Base-Base interactions energy: -159.671 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.159 local terms energy: -78.568639 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.446 (S_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: 270 Temperature: 1.000000 Total energy: -234.983399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.983399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.157940 (E_RNA) where: Base-Base interactions energy: -155.035 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.198 local terms energy: -79.924280 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -214.413140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.413140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721325 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.123 local terms energy: -63.093443 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -225.270332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.270332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.418815 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.627 local terms energy: -73.108398 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -217.238782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.770995 (E_RNA) where: Base-Base interactions energy: -135.358 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.694 local terms energy: -81.719225 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -181.707466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.707466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.058706 (E_RNA) where: Base-Base interactions energy: -113.512 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.386 local terms energy: -68.161324 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -177.312985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.312985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.435847 (E_RNA) where: Base-Base interactions energy: -115.782 where: short stacking energy: -55.875 Base-Backbone interact. energy: 0.079 local terms energy: -61.732517 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -185.935408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.198344 (E_RNA) where: Base-Base interactions energy: -123.478 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.730 local terms energy: -61.990201 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -142.927091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.941665 (E_RNA) where: Base-Base interactions energy: -81.912 where: short stacking energy: -37.901 Base-Backbone interact. energy: -0.729 local terms energy: -60.300021 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -236.490600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.490600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.580170 (E_RNA) where: Base-Base interactions energy: -159.422 where: short stacking energy: -78.608 Base-Backbone interact. energy: -0.092 local terms energy: -77.066632 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -245.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208981 (E_RNA) where: Base-Base interactions energy: -164.728 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.245 local terms energy: -81.235890 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -244.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.680924 (E_RNA) where: Base-Base interactions energy: -160.619 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.268 local terms energy: -83.794086 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -235.595903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.711250 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -67.724 Base-Backbone interact. energy: -1.038 local terms energy: -79.220617 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -188.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.349370 (E_RNA) where: Base-Base interactions energy: -125.654 where: short stacking energy: -46.119 Base-Backbone interact. energy: 5.909 local terms energy: -68.604711 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -213.518413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.518413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.534432 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.303 local terms energy: -77.796084 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -171.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.135961 (E_RNA) where: Base-Base interactions energy: -108.187 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.179 local terms energy: -62.770607 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -163.955480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.955480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.103270 (E_RNA) where: Base-Base interactions energy: -104.536 where: short stacking energy: -49.195 Base-Backbone interact. energy: -0.555 local terms energy: -59.012693 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -166.264604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.264604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.310185 (E_RNA) where: Base-Base interactions energy: -113.501 where: short stacking energy: -47.656 Base-Backbone interact. energy: -0.283 local terms energy: -52.526486 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -153.147743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.147743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.376766 (E_RNA) where: Base-Base interactions energy: -93.422 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.038 local terms energy: -59.916542 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -247.804214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.804214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.955744 (E_RNA) where: Base-Base interactions energy: -161.897 where: short stacking energy: -75.063 Base-Backbone interact. energy: 0.833 local terms energy: -86.891892 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -230.112253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112253 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -69.272 Base-Backbone interact. energy: 1.083 local terms energy: -80.936237 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -229.131121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.131121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.875441 (E_RNA) where: Base-Base interactions energy: -154.232 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.670 local terms energy: -74.973636 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.744 (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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -227.713789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.713789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.402378 (E_RNA) where: Base-Base interactions energy: -156.945 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.575 local terms energy: -70.882699 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -206.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.724202 (E_RNA) where: Base-Base interactions energy: -128.469 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.305 local terms energy: -77.949473 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -205.639699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.639699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.998882 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -59.344 Base-Backbone interact. energy: 0.775 local terms energy: -73.291976 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -173.367426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.367426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.486653 (E_RNA) where: Base-Base interactions energy: -109.918 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.291 local terms energy: -63.277168 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -181.491309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.491309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.664421 (E_RNA) where: Base-Base interactions energy: -119.737 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.512 local terms energy: -61.415880 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -163.333525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.452983 (E_RNA) where: Base-Base interactions energy: -101.242 where: short stacking energy: -53.881 Base-Backbone interact. energy: 0.137 local terms energy: -62.348205 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -152.854425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.854425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.860787 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.366 local terms energy: -54.437015 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -245.190045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.190045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.692271 (E_RNA) where: Base-Base interactions energy: -159.308 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.005 local terms energy: -86.379034 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -234.263728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.263728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.862949 (E_RNA) where: Base-Base interactions energy: -152.642 where: short stacking energy: -60.721 Base-Backbone interact. energy: -2.696 local terms energy: -79.524612 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -204.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.618697 (E_RNA) where: Base-Base interactions energy: -128.007 where: short stacking energy: -60.584 Base-Backbone interact. energy: -0.099 local terms energy: -76.512051 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -227.561202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.561202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.808084 (E_RNA) where: Base-Base interactions energy: -147.652 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.017 local terms energy: -80.138768 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -198.201527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.201527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224641 (E_RNA) where: Base-Base interactions energy: -123.446 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.417 local terms energy: -74.362223 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -185.781739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.836837 (E_RNA) where: Base-Base interactions energy: -121.150 where: short stacking energy: -47.907 Base-Backbone interact. energy: 0.203 local terms energy: -64.890316 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -192.315558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.315558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.315558 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -50.398 Base-Backbone interact. energy: 0.375 local terms energy: -66.692477 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -144.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.757313 (E_RNA) where: Base-Base interactions energy: -89.159 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.149 local terms energy: -55.449290 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -188.158398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.295008 (E_RNA) where: Base-Base interactions energy: -116.321 where: short stacking energy: -47.292 Base-Backbone interact. energy: -0.010 local terms energy: -71.964335 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -162.537061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.537061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.595927 (E_RNA) where: Base-Base interactions energy: -100.795 where: short stacking energy: -46.840 Base-Backbone interact. energy: -0.441 local terms energy: -61.360113 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -241.538919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.538919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.911855 (E_RNA) where: Base-Base interactions energy: -164.009 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.094 local terms energy: -77.808366 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -220.242001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.242001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.420187 (E_RNA) where: Base-Base interactions energy: -142.355 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.331 local terms energy: -77.733473 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -224.497193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.497193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.643247 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.278 local terms energy: -72.363967 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -209.164443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.164443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164443 (E_RNA) where: Base-Base interactions energy: -130.984 where: short stacking energy: -64.704 Base-Backbone interact. energy: -0.076 local terms energy: -78.104399 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -180.086846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.086846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.134326 (E_RNA) where: Base-Base interactions energy: -114.562 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.093 local terms energy: -65.478423 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -195.103154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.103154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.169090 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.077 local terms energy: -66.869157 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -169.169719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.169719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.315045 (E_RNA) where: Base-Base interactions energy: -101.474 where: short stacking energy: -41.506 Base-Backbone interact. energy: -1.296 local terms energy: -66.544757 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -164.978641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.978641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.050783 (E_RNA) where: Base-Base interactions energy: -104.223 where: short stacking energy: -47.735 Base-Backbone interact. energy: 0.728 local terms energy: -61.555329 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -169.999718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.999718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.041482 (E_RNA) where: Base-Base interactions energy: -113.809 where: short stacking energy: -51.160 Base-Backbone interact. energy: -0.111 local terms energy: -56.121617 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -191.015136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.015136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.405351 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -53.774 Base-Backbone interact. energy: -0.265 local terms energy: -62.325516 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -242.271221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.271221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.798337 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.008 local terms energy: -77.946521 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -234.961384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.961384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.228468 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.881 local terms energy: -82.732640 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -224.914766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.914766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.116209 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.032 local terms energy: -78.948986 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -203.997236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.997236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.361294 (E_RNA) where: Base-Base interactions energy: -119.011 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.899 local terms energy: -84.450977 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -178.594216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.594216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.594216 (E_RNA) where: Base-Base interactions energy: -117.366 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.172 local terms energy: -61.056368 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -209.574669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.574669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.574669 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.096 local terms energy: -65.201920 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -155.272259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.272259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272259 (E_RNA) where: Base-Base interactions energy: -97.142 where: short stacking energy: -39.551 Base-Backbone interact. energy: -0.218 local terms energy: -57.911798 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -173.270593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.270593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.333202 (E_RNA) where: Base-Base interactions energy: -115.371 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.433 local terms energy: -57.529382 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -151.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.458868 (E_RNA) where: Base-Base interactions energy: -101.643 where: short stacking energy: -43.080 Base-Backbone interact. energy: 0.738 local terms energy: -50.553937 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -167.881317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.968465 (E_RNA) where: Base-Base interactions energy: -103.635 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.414 local terms energy: -63.918789 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -241.609114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.609114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.792193 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.835 local terms energy: -79.164010 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -232.451553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.451553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.123987 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -64.442 Base-Backbone interact. energy: -1.029 local terms energy: -71.397032 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -229.554347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.554347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.560103 (E_RNA) where: Base-Base interactions energy: -151.676 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.451 local terms energy: -77.433378 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -203.494566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.494566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527750 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.604 local terms energy: -69.469819 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -208.462566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.462566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.547862 (E_RNA) where: Base-Base interactions energy: -132.870 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.395 local terms energy: -75.282941 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -177.682956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.682956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.787899 (E_RNA) where: Base-Base interactions energy: -108.554 where: short stacking energy: -50.083 Base-Backbone interact. energy: 1.193 local terms energy: -70.427791 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -167.874303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.874303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.879523 (E_RNA) where: Base-Base interactions energy: -99.736 where: short stacking energy: -50.293 Base-Backbone interact. energy: -0.319 local terms energy: -67.824425 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -151.510900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.510900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.546815 (E_RNA) where: Base-Base interactions energy: -91.618 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.335 local terms energy: -59.594408 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -167.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530931 (E_RNA) where: Base-Base interactions energy: -109.948 where: short stacking energy: -46.573 Base-Backbone interact. energy: 0.770 local terms energy: -58.352828 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -148.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.953931 (E_RNA) where: Base-Base interactions energy: -98.553 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.047 local terms energy: -50.353115 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -247.377046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.377046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615002 (E_RNA) where: Base-Base interactions energy: -166.882 where: short stacking energy: -71.899 Base-Backbone interact. energy: -1.069 local terms energy: -79.663315 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -222.294879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.294879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.295422 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.079 local terms energy: -77.349947 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -221.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.266880 (E_RNA) where: Base-Base interactions energy: -146.767 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.027 local terms energy: -74.472553 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -215.655515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.655515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.991918 (E_RNA) where: Base-Base interactions energy: -139.895 where: short stacking energy: -63.844 Base-Backbone interact. energy: -0.061 local terms energy: -76.035057 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -207.050641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605188 (E_RNA) where: Base-Base interactions energy: -135.368 where: short stacking energy: -62.754 Base-Backbone interact. energy: -0.438 local terms energy: -71.799592 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.555 (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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -207.423191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.502148 (E_RNA) where: Base-Base interactions energy: -136.794 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.540 local terms energy: -70.168328 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -168.504985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.504985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.593707 (E_RNA) where: Base-Base interactions energy: -102.340 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.163 local terms energy: -66.090641 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -185.109442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.109442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.130504 (E_RNA) where: Base-Base interactions energy: -120.243 where: short stacking energy: -53.626 Base-Backbone interact. energy: -0.021 local terms energy: -64.866406 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -154.654559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.670911 (E_RNA) where: Base-Base interactions energy: -97.387 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.897 local terms energy: -56.387037 where: bonds (distance) C4'-P energy: -7.326 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -143.142970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.142970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.233893 (E_RNA) where: Base-Base interactions energy: -84.225 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.621 local terms energy: -58.386959 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -230.444531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.444531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.502205 (E_RNA) where: Base-Base interactions energy: -151.429 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.987 local terms energy: -78.086433 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -235.951570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.951570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.481246 (E_RNA) where: Base-Base interactions energy: -159.708 where: short stacking energy: -72.382 Base-Backbone interact. energy: -0.862 local terms energy: -75.911316 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -224.863255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.863255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.946217 (E_RNA) where: Base-Base interactions energy: -146.297 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.495 local terms energy: -78.154346 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -212.039340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.039340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.157979 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.013 local terms energy: -67.128340 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -204.338469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.338469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.360828 (E_RNA) where: Base-Base interactions energy: -129.018 where: short stacking energy: -64.183 Base-Backbone interact. energy: 0.595 local terms energy: -75.937348 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -207.935894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.935894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.331852 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.027 local terms energy: -67.316766 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -197.261480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.618610 (E_RNA) where: Base-Base interactions energy: -131.112 where: short stacking energy: -60.804 Base-Backbone interact. energy: 0.231 local terms energy: -66.736933 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -171.844205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.844205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.844205 (E_RNA) where: Base-Base interactions energy: -103.674 where: short stacking energy: -46.575 Base-Backbone interact. energy: -0.077 local terms energy: -68.092647 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -158.385305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.385305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.498851 (E_RNA) where: Base-Base interactions energy: -96.813 where: short stacking energy: -42.854 Base-Backbone interact. energy: -0.972 local terms energy: -60.714033 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -153.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.272243 (E_RNA) where: Base-Base interactions energy: -98.593 where: short stacking energy: -46.531 Base-Backbone interact. energy: -0.441 local terms energy: -54.238234 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -239.881061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.881061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.969274 (E_RNA) where: Base-Base interactions energy: -155.715 where: short stacking energy: -79.732 Base-Backbone interact. energy: -0.183 local terms energy: -84.071279 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -232.766291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.766291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.138976 (E_RNA) where: Base-Base interactions energy: -152.876 where: short stacking energy: -70.849 Base-Backbone interact. energy: -1.404 local terms energy: -78.859099 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -234.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.619508 (E_RNA) where: Base-Base interactions energy: -160.257 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.154 local terms energy: -74.209199 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -214.820954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.820954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.324889 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -63.126 Base-Backbone interact. energy: -0.612 local terms energy: -78.721380 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -14.421 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -210.419322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.743897 (E_RNA) where: Base-Base interactions energy: -141.886 where: short stacking energy: -56.561 Base-Backbone interact. energy: -0.362 local terms energy: -68.495501 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -188.616930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.616930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.616930 (E_RNA) where: Base-Base interactions energy: -119.913 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.447 local terms energy: -68.257512 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -200.339305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.339305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.355787 (E_RNA) where: Base-Base interactions energy: -126.827 where: short stacking energy: -60.919 Base-Backbone interact. energy: -0.642 local terms energy: -72.886036 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -161.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.803761 (E_RNA) where: Base-Base interactions energy: -94.858 where: short stacking energy: -44.892 Base-Backbone interact. energy: -1.390 local terms energy: -65.556175 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -169.974053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.974053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.150333 (E_RNA) where: Base-Base interactions energy: -106.227 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.959 local terms energy: -62.964690 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -150.047185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.047185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.175762 (E_RNA) where: Base-Base interactions energy: -92.310 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.018 local terms energy: -57.847829 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -246.205786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.205786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.083792 (E_RNA) where: Base-Base interactions energy: -166.858 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.111 local terms energy: -80.114800 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -242.324095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.324095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.324095 (E_RNA) where: Base-Base interactions energy: -155.379 where: short stacking energy: -79.128 Base-Backbone interact. energy: -0.503 local terms energy: -86.441873 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -239.130554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.130554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.412903 (E_RNA) where: Base-Base interactions energy: -160.770 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.133 local terms energy: -78.509497 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -224.585704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.585704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.007413 (E_RNA) where: Base-Base interactions energy: -153.013 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.002 local terms energy: -71.992768 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -204.081213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.081213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.088839 (E_RNA) where: Base-Base interactions energy: -139.348 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.012 local terms energy: -64.728391 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -215.782342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.782342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.852012 (E_RNA) where: Base-Base interactions energy: -145.856 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.403 local terms energy: -69.593356 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -195.908934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.908934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.954828 (E_RNA) where: Base-Base interactions energy: -130.726 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.075 local terms energy: -65.153799 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -158.137320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.137320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.164601 (E_RNA) where: Base-Base interactions energy: -100.273 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.508 local terms energy: -57.383156 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -163.516695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.516695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.690821 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -47.526 Base-Backbone interact. energy: -0.133 local terms energy: -59.163093 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -174.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.204120 (E_RNA) where: Base-Base interactions energy: -115.706 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.165 local terms energy: -58.333223 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -243.695807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.695807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.956237 (E_RNA) where: Base-Base interactions energy: -165.356 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.004 local terms energy: -78.597021 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -242.286249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.286249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.457041 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -71.109 Base-Backbone interact. energy: -1.063 local terms energy: -83.660467 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -204.058198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.058198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.094193 (E_RNA) where: Base-Base interactions energy: -126.345 where: short stacking energy: -63.664 Base-Backbone interact. energy: -1.194 local terms energy: -76.555137 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -218.538293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.538293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870316 (E_RNA) where: Base-Base interactions energy: -146.018 where: short stacking energy: -55.572 Base-Backbone interact. energy: -1.009 local terms energy: -71.842915 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -198.897313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.897313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.543503 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.001 local terms energy: -66.963467 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -221.884277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.884277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.357949 (E_RNA) where: Base-Base interactions energy: -148.294 where: short stacking energy: -68.547 Base-Backbone interact. energy: 0.086 local terms energy: -74.150119 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -188.313348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.313348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.337371 (E_RNA) where: Base-Base interactions energy: -116.598 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.116 local terms energy: -71.623815 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -159.328580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.328580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343267 (E_RNA) where: Base-Base interactions energy: -103.749 where: short stacking energy: -52.841 Base-Backbone interact. energy: -0.125 local terms energy: -55.469375 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -141.749533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.749533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.749533 (E_RNA) where: Base-Base interactions energy: -86.133 where: short stacking energy: -39.764 Base-Backbone interact. energy: -0.199 local terms energy: -55.416897 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -160.689196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.689196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.712122 (E_RNA) where: Base-Base interactions energy: -97.270 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.110 local terms energy: -63.332285 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -234.320403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.320403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.920277 (E_RNA) where: Base-Base interactions energy: -153.009 where: short stacking energy: -76.487 Base-Backbone interact. energy: -1.253 local terms energy: -80.658603 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -238.633010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.633010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.360282 (E_RNA) where: Base-Base interactions energy: -153.797 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.052 local terms energy: -85.511950 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -213.708560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.708560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.813902 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.698 local terms energy: -79.016342 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -212.607599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.607599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.729458 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.008 local terms energy: -77.902998 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -223.590149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.590149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.979449 (E_RNA) where: Base-Base interactions energy: -151.040 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.267 local terms energy: -72.672253 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -212.582599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.582599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.582599 (E_RNA) where: Base-Base interactions energy: -126.269 where: short stacking energy: -61.383 Base-Backbone interact. energy: -1.243 local terms energy: -85.070457 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -167.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.318227 (E_RNA) where: Base-Base interactions energy: -100.203 where: short stacking energy: -45.443 Base-Backbone interact. energy: 0.021 local terms energy: -67.136281 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -193.257491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.257491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.431124 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.017 local terms energy: -63.581934 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -188.008844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.008844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.016397 (E_RNA) where: Base-Base interactions energy: -124.312 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.072 local terms energy: -63.632598 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -145.951452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.951452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.078303 (E_RNA) where: Base-Base interactions energy: -93.687 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.420 local terms energy: -51.971325 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -241.620183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.620183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.288824 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.372 local terms energy: -78.791548 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -218.590412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.590412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.917181 (E_RNA) where: Base-Base interactions energy: -139.738 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.080 local terms energy: -79.099988 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -236.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.184806 (E_RNA) where: Base-Base interactions energy: -160.730 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.238 local terms energy: -76.216368 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -232.582694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.582694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.749174 (E_RNA) where: Base-Base interactions energy: -149.254 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.035 local terms energy: -83.460521 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -214.333544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.333544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.436064 (E_RNA) where: Base-Base interactions energy: -140.966 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.009 local terms energy: -73.460792 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -197.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.850166 (E_RNA) where: Base-Base interactions energy: -121.781 where: short stacking energy: -52.192 Base-Backbone interact. energy: 2.772 local terms energy: -78.842051 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -169.387911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.387911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.753285 (E_RNA) where: Base-Base interactions energy: -101.764 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.266 local terms energy: -67.723421 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -163.082725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.082725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.248970 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.336 local terms energy: -65.973555 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -167.431212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.431212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.475734 (E_RNA) where: Base-Base interactions energy: -112.716 where: short stacking energy: -49.000 Base-Backbone interact. energy: -0.010 local terms energy: -54.749463 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: 0.779 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -150.780290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.780290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.871034 (E_RNA) where: Base-Base interactions energy: -92.845 where: short stacking energy: -36.158 Base-Backbone interact. energy: -0.727 local terms energy: -57.298585 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -224.240777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.240777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.771656 (E_RNA) where: Base-Base interactions energy: -148.776 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.734 local terms energy: -75.261367 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.531 (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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -242.556147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.556147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.926008 (E_RNA) where: Base-Base interactions energy: -156.491 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.052 local terms energy: -86.382909 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -242.214202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.214202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.418085 (E_RNA) where: Base-Base interactions energy: -162.796 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.255 local terms energy: -79.366807 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -227.239030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.239030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.253652 (E_RNA) where: Base-Base interactions energy: -158.261 where: short stacking energy: -65.870 Base-Backbone interact. energy: -0.058 local terms energy: -69.935000 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -17.063 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -181.605047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.605047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.708762 (E_RNA) where: Base-Base interactions energy: -116.473 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.388 local terms energy: -64.847880 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -206.755893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755893 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -60.475 Base-Backbone interact. energy: -1.252 local terms energy: -66.213065 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -168.072868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.072868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.115745 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.044 local terms energy: -65.643810 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -168.825540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.825540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.825540 (E_RNA) where: Base-Base interactions energy: -103.084 where: short stacking energy: -45.394 Base-Backbone interact. energy: -2.083 local terms energy: -63.658623 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -160.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.522521 (E_RNA) where: Base-Base interactions energy: -102.040 where: short stacking energy: -55.840 Base-Backbone interact. energy: 0.017 local terms energy: -58.499320 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -174.848161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.023553 (E_RNA) where: Base-Base interactions energy: -111.573 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.127 local terms energy: -64.324523 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -14.271 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -241.916793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.916793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.251497 (E_RNA) where: Base-Base interactions energy: -161.862 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.229 local terms energy: -80.160057 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -239.637557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.637557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.994304 (E_RNA) where: Base-Base interactions energy: -159.315 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.004 local terms energy: -80.675479 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -242.405293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.405293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.519460 (E_RNA) where: Base-Base interactions energy: -159.971 where: short stacking energy: -74.502 Base-Backbone interact. energy: -0.054 local terms energy: -82.493987 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -226.054833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.054833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.252713 (E_RNA) where: Base-Base interactions energy: -148.522 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.020 local terms energy: -77.711290 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -212.582320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.582320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.001642 (E_RNA) where: Base-Base interactions energy: -134.641 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.540 local terms energy: -77.820907 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -207.707511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.707511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.752497 (E_RNA) where: Base-Base interactions energy: -136.992 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.024 local terms energy: -70.736796 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -183.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.546054 (E_RNA) where: Base-Base interactions energy: -121.224 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.455 local terms energy: -61.866877 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -200.649455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.039516 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.256 local terms energy: -76.020108 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -146.935138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.935138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.005498 (E_RNA) where: Base-Base interactions energy: -92.798 where: short stacking energy: -45.871 Base-Backbone interact. energy: -0.503 local terms energy: -53.704841 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -165.183995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.183995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.276814 (E_RNA) where: Base-Base interactions energy: -104.815 where: short stacking energy: -54.292 Base-Backbone interact. energy: -0.297 local terms energy: -60.164174 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -242.028707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.028707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271300 (E_RNA) where: Base-Base interactions energy: -161.085 where: short stacking energy: -63.995 Base-Backbone interact. energy: 0.040 local terms energy: -81.225735 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -242.357114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.357114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.357114 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -66.293 Base-Backbone interact. energy: -0.129 local terms energy: -77.946351 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -240.344131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.344131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.748407 (E_RNA) where: Base-Base interactions energy: -165.874 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.027 local terms energy: -74.847012 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -214.639158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.639158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.730900 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.477 local terms energy: -71.685426 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -214.547658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.547658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.844626 (E_RNA) where: Base-Base interactions energy: -140.434 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.415 local terms energy: -73.995537 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -211.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.673712 (E_RNA) where: Base-Base interactions energy: -138.291 where: short stacking energy: -69.045 Base-Backbone interact. energy: 0.192 local terms energy: -73.574274 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -192.239369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.547736 (E_RNA) where: Base-Base interactions energy: -120.165 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.089 local terms energy: -72.294288 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -175.551540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.551540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.769846 (E_RNA) where: Base-Base interactions energy: -111.304 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.342 local terms energy: -64.123603 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -160.324698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.324698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.353581 (E_RNA) where: Base-Base interactions energy: -102.110 where: short stacking energy: -37.672 Base-Backbone interact. energy: -0.137 local terms energy: -58.107099 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -157.578293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.578293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.733790 (E_RNA) where: Base-Base interactions energy: -100.351 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.078 local terms energy: -57.305204 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -240.271558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.652972 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.043 local terms energy: -85.614559 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -243.831733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.831733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.481670 (E_RNA) where: Base-Base interactions energy: -162.870 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.085 local terms energy: -81.526159 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -210.474434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.474434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.829668 (E_RNA) where: Base-Base interactions energy: -132.808 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.155 local terms energy: -77.866119 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -235.443622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.443622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.802801 (E_RNA) where: Base-Base interactions energy: -156.911 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.009 local terms energy: -78.883200 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -218.101732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.180707 (E_RNA) where: Base-Base interactions energy: -147.884 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.366 local terms energy: -69.930918 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -211.008258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.008258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.032145 (E_RNA) where: Base-Base interactions energy: -138.796 where: short stacking energy: -61.414 Base-Backbone interact. energy: 0.689 local terms energy: -72.925404 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -174.602600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.602600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.714600 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -55.188 Base-Backbone interact. energy: 1.446 local terms energy: -62.638412 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -1.908 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -171.173766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.173766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.280540 (E_RNA) where: Base-Base interactions energy: -115.554 where: short stacking energy: -55.345 Base-Backbone interact. energy: 5.712 local terms energy: -61.438634 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -172.475849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.475849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.522720 (E_RNA) where: Base-Base interactions energy: -114.037 where: short stacking energy: -49.481 Base-Backbone interact. energy: 1.361 local terms energy: -59.846307 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -158.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.650359 (E_RNA) where: Base-Base interactions energy: -102.627 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.064 local terms energy: -55.959107 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -9.107 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -246.171090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.171090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.580731 (E_RNA) where: Base-Base interactions energy: -166.833 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.206 local terms energy: -79.542168 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.410 (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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -250.186215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.186215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.537940 (E_RNA) where: Base-Base interactions energy: -162.294 where: short stacking energy: -77.190 Base-Backbone interact. energy: -0.123 local terms energy: -88.121057 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -215.517321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.517321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.520897 (E_RNA) where: Base-Base interactions energy: -138.104 where: short stacking energy: -71.120 Base-Backbone interact. energy: -1.014 local terms energy: -76.402545 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -235.376331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.776240 (E_RNA) where: Base-Base interactions energy: -156.126 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.582 local terms energy: -79.067906 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -222.083678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.083678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.479482 (E_RNA) where: Base-Base interactions energy: -142.092 where: short stacking energy: -65.652 Base-Backbone interact. energy: -0.590 local terms energy: -79.797657 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -191.762664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.762664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.764316 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.120 local terms energy: -75.446970 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -180.964852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.964852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.119466 (E_RNA) where: Base-Base interactions energy: -113.840 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.171 local terms energy: -67.108393 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -164.099375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.226097 (E_RNA) where: Base-Base interactions energy: -102.730 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.088 local terms energy: -61.407298 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -175.726855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.726855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.761593 (E_RNA) where: Base-Base interactions energy: -115.782 where: short stacking energy: -51.526 Base-Backbone interact. energy: 1.218 local terms energy: -61.197317 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -160.069210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.069210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.140853 (E_RNA) where: Base-Base interactions energy: -93.841 where: short stacking energy: -39.902 Base-Backbone interact. energy: -0.244 local terms energy: -66.055383 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -241.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.791905 (E_RNA) where: Base-Base interactions energy: -164.569 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.003 local terms energy: -77.219949 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -230.446525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.446525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.874175 (E_RNA) where: Base-Base interactions energy: -162.703 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.348 local terms energy: -67.823125 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -226.625067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.625067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.700634 (E_RNA) where: Base-Base interactions energy: -152.460 where: short stacking energy: -74.314 Base-Backbone interact. energy: 0.428 local terms energy: -74.668360 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -226.787878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.787878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.153988 (E_RNA) where: Base-Base interactions energy: -143.774 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.206 local terms energy: -83.173604 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -223.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010689 (E_RNA) where: Base-Base interactions energy: -148.794 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.052 local terms energy: -75.164796 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -205.696137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.696137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.852725 (E_RNA) where: Base-Base interactions energy: -134.727 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.220 local terms energy: -70.905572 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -173.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.909665 (E_RNA) where: Base-Base interactions energy: -114.564 where: short stacking energy: -58.223 Base-Backbone interact. energy: -0.040 local terms energy: -59.305669 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -149.809082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.809082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.874134 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.106 local terms energy: -62.381268 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -163.249140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.249140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.421286 (E_RNA) where: Base-Base interactions energy: -105.501 where: short stacking energy: -41.183 Base-Backbone interact. energy: -1.924 local terms energy: -55.996363 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -157.354676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.354676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.664881 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -52.898 Base-Backbone interact. energy: -0.271 local terms energy: -63.585565 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -247.865723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.865723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.998262 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.002 local terms energy: -85.007286 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -229.513343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.513343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.892896 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -69.971 Base-Backbone interact. energy: -0.068 local terms energy: -65.865501 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -231.657502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.657502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.872156 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.523 local terms energy: -81.446591 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -212.258559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.258559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.353310 (E_RNA) where: Base-Base interactions energy: -127.470 where: short stacking energy: -57.533 Base-Backbone interact. energy: -3.315 local terms energy: -81.567482 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -232.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.175721 (E_RNA) where: Base-Base interactions energy: -159.601 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.190 local terms energy: -72.384327 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -212.670825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.040582 (E_RNA) where: Base-Base interactions energy: -137.744 where: short stacking energy: -53.861 Base-Backbone interact. energy: -1.845 local terms energy: -73.451223 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -183.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.710226 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.118 local terms energy: -67.471758 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -174.487322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.487322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.627185 (E_RNA) where: Base-Base interactions energy: -109.593 where: short stacking energy: -54.614 Base-Backbone interact. energy: -1.156 local terms energy: -63.878490 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -175.942373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.942373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.752608 (E_RNA) where: Base-Base interactions energy: -117.137 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.742 local terms energy: -58.873769 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -151.878508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.888743 (E_RNA) where: Base-Base interactions energy: -93.881 where: short stacking energy: -47.323 Base-Backbone interact. energy: 0.316 local terms energy: -58.323998 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -242.143567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.143567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.654121 (E_RNA) where: Base-Base interactions energy: -162.116 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.195 local terms energy: -80.343723 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -211.982225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.001169 (E_RNA) where: Base-Base interactions energy: -134.205 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.608 local terms energy: -77.188527 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -221.784351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.784351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.378650 (E_RNA) where: Base-Base interactions energy: -145.250 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.266 local terms energy: -76.862923 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -231.854478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.854478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.865548 (E_RNA) where: Base-Base interactions energy: -147.905 where: short stacking energy: -69.847 Base-Backbone interact. energy: -1.925 local terms energy: -82.034734 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -225.723762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.723762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.147279 (E_RNA) where: Base-Base interactions energy: -150.739 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.025 local terms energy: -75.383780 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.424 (S_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: 291 Temperature: 1.150000 Total energy: -209.739217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.739217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.150253 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -55.603 Base-Backbone interact. energy: -2.015 local terms energy: -71.605557 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -191.945285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.945285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.958303 (E_RNA) where: Base-Base interactions energy: -123.225 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.015 local terms energy: -68.718314 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -176.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.321982 (E_RNA) where: Base-Base interactions energy: -111.814 where: short stacking energy: -52.145 Base-Backbone interact. energy: -0.945 local terms energy: -63.562846 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -171.816500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.816500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.816500 (E_RNA) where: Base-Base interactions energy: -112.704 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.807 local terms energy: -58.306283 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -184.444949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.444949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.444949 (E_RNA) where: Base-Base interactions energy: -117.911 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.613 local terms energy: -65.920490 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -238.482783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.482783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.767446 (E_RNA) where: Base-Base interactions energy: -154.854 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.003 local terms energy: -83.910828 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -232.283543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.283543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.347137 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.062 local terms energy: -76.994373 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -231.758270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.804347 (E_RNA) where: Base-Base interactions energy: -155.569 where: short stacking energy: -73.935 Base-Backbone interact. energy: -0.343 local terms energy: -75.891589 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -227.637637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.637637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.904919 (E_RNA) where: Base-Base interactions energy: -148.695 where: short stacking energy: -63.526 Base-Backbone interact. energy: -0.027 local terms energy: -79.183131 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -208.957004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.957004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.081004 (E_RNA) where: Base-Base interactions energy: -127.895 where: short stacking energy: -61.304 Base-Backbone interact. energy: -0.102 local terms energy: -81.084487 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -194.501228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.501228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.630081 (E_RNA) where: Base-Base interactions energy: -131.643 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.034 local terms energy: -62.952407 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -189.954226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.954226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.173962 (E_RNA) where: Base-Base interactions energy: -120.583 where: short stacking energy: -55.536 Base-Backbone interact. energy: 0.028 local terms energy: -69.619150 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -177.868891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.868891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.886382 (E_RNA) where: Base-Base interactions energy: -117.928 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.132 local terms energy: -59.826508 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -179.299146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.299146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.299146 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.342 local terms energy: -69.441149 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -151.754880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.754880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.820027 (E_RNA) where: Base-Base interactions energy: -97.210 where: short stacking energy: -38.985 Base-Backbone interact. energy: 0.073 local terms energy: -54.683107 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -245.931464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.931464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.102400 (E_RNA) where: Base-Base interactions energy: -158.684 where: short stacking energy: -72.155 Base-Backbone interact. energy: -0.288 local terms energy: -87.129588 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -225.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.195747 (E_RNA) where: Base-Base interactions energy: -147.057 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.074 local terms energy: -78.064510 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -223.474564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.474564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.506295 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -67.470 Base-Backbone interact. energy: -0.545 local terms energy: -74.358112 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -229.453835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.453835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.823360 (E_RNA) where: Base-Base interactions energy: -155.761 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.112 local terms energy: -73.950936 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -213.388313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.712424 (E_RNA) where: Base-Base interactions energy: -136.582 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.046 local terms energy: -77.084741 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -192.227905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.227905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.265286 (E_RNA) where: Base-Base interactions energy: -125.411 where: short stacking energy: -59.440 Base-Backbone interact. energy: -0.013 local terms energy: -66.841336 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -168.003430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.003430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.003430 (E_RNA) where: Base-Base interactions energy: -101.260 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.428 local terms energy: -66.315186 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -177.358616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.358616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.523549 (E_RNA) where: Base-Base interactions energy: -116.831 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.035 local terms energy: -60.657251 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -161.182437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.182437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.326900 (E_RNA) where: Base-Base interactions energy: -98.201 where: short stacking energy: -46.988 Base-Backbone interact. energy: -0.838 local terms energy: -62.287488 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -154.933519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.933519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.953486 (E_RNA) where: Base-Base interactions energy: -94.513 where: short stacking energy: -43.921 Base-Backbone interact. energy: -0.140 local terms energy: -60.300115 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -247.880826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.880826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.199731 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -77.377 Base-Backbone interact. energy: -0.588 local terms energy: -84.536048 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -242.412777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770163 (E_RNA) where: Base-Base interactions energy: -161.240 where: short stacking energy: -72.119 Base-Backbone interact. energy: -3.791 local terms energy: -77.739601 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -219.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.962451 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.309 local terms energy: -82.936063 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -241.936728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.393335 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.669 local terms energy: -83.952282 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -210.806725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.806725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.437664 (E_RNA) where: Base-Base interactions energy: -131.019 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.549 local terms energy: -79.869854 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -213.006672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.006672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210440 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.579 local terms energy: -77.294984 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -201.908790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.908790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.085746 (E_RNA) where: Base-Base interactions energy: -133.846 where: short stacking energy: -51.532 Base-Backbone interact. energy: -0.002 local terms energy: -68.237397 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -180.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185384 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.016 local terms energy: -66.554634 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -169.641513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.641513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.699322 (E_RNA) where: Base-Base interactions energy: -111.552 where: short stacking energy: -54.029 Base-Backbone interact. energy: -0.355 local terms energy: -57.792463 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -169.370169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.370169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.406478 (E_RNA) where: Base-Base interactions energy: -114.559 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.119 local terms energy: -54.728719 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -229.467044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.467044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.486252 (E_RNA) where: Base-Base interactions energy: -147.201 where: short stacking energy: -77.795 Base-Backbone interact. energy: -0.017 local terms energy: -82.268524 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -241.340312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.340312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.492943 (E_RNA) where: Base-Base interactions energy: -158.422 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.017 local terms energy: -83.053040 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -231.001772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.361336 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.114 local terms energy: -78.012591 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -230.154139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.523135 (E_RNA) where: Base-Base interactions energy: -157.135 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.558 local terms energy: -72.830484 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -212.340132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.340132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.641765 (E_RNA) where: Base-Base interactions energy: -143.161 where: short stacking energy: -58.132 Base-Backbone interact. energy: -1.008 local terms energy: -68.472985 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -194.445604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.445604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.465238 (E_RNA) where: Base-Base interactions energy: -119.494 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.023 local terms energy: -74.947861 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -196.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.174128 (E_RNA) where: Base-Base interactions energy: -131.220 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.247 local terms energy: -64.707533 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -172.056755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.056755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.099186 (E_RNA) where: Base-Base interactions energy: -105.425 where: short stacking energy: -54.384 Base-Backbone interact. energy: -0.035 local terms energy: -66.639599 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -165.130022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.130022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.130022 (E_RNA) where: Base-Base interactions energy: -108.140 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.096 local terms energy: -56.894124 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -164.866508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.866508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.869649 (E_RNA) where: Base-Base interactions energy: -99.156 where: short stacking energy: -49.587 Base-Backbone interact. energy: 1.141 local terms energy: -66.855226 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -243.285466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.285466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.468834 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.174 local terms energy: -87.752988 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -228.190282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.190282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.465442 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -65.822 Base-Backbone interact. energy: -0.000 local terms energy: -76.462144 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -230.074052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.074052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.245691 (E_RNA) where: Base-Base interactions energy: -154.685 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.096 local terms energy: -75.464967 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -235.086443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.086443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624500 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -69.128 Base-Backbone interact. energy: -1.232 local terms energy: -84.399904 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -211.212341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.212341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.212341 (E_RNA) where: Base-Base interactions energy: -137.814 where: short stacking energy: -67.104 Base-Backbone interact. energy: -0.606 local terms energy: -72.791947 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -179.101661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.101661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.139008 (E_RNA) where: Base-Base interactions energy: -110.635 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.132 local terms energy: -68.372263 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -194.343050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.343050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.407497 (E_RNA) where: Base-Base interactions energy: -128.053 where: short stacking energy: -63.592 Base-Backbone interact. energy: -0.071 local terms energy: -66.282847 where: bonds (distance) C4'-P energy: -8.594 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -175.364734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.364734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.409326 (E_RNA) where: Base-Base interactions energy: -101.302 where: short stacking energy: -51.167 Base-Backbone interact. energy: -0.247 local terms energy: -73.860020 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -163.010991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.010991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.050367 (E_RNA) where: Base-Base interactions energy: -100.010 where: short stacking energy: -38.967 Base-Backbone interact. energy: -0.479 local terms energy: -62.561526 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -164.493034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.493034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.496916 (E_RNA) where: Base-Base interactions energy: -99.156 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.143 local terms energy: -65.197497 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -242.669058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.669058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.966022 (E_RNA) where: Base-Base interactions energy: -158.662 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.091 local terms energy: -84.213225 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -237.639346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.639346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.244749 (E_RNA) where: Base-Base interactions energy: -160.168 where: short stacking energy: -74.524 Base-Backbone interact. energy: -0.051 local terms energy: -78.025095 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -210.325819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.325819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.325819 (E_RNA) where: Base-Base interactions energy: -137.266 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.298 local terms energy: -72.762380 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -222.184200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.184200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.195415 (E_RNA) where: Base-Base interactions energy: -144.441 where: short stacking energy: -63.282 Base-Backbone interact. energy: 0.107 local terms energy: -77.861754 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -212.904808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.904808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.985750 (E_RNA) where: Base-Base interactions energy: -131.791 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.023 local terms energy: -81.171860 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -193.529257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.529257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.071335 (E_RNA) where: Base-Base interactions energy: -120.481 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.747 local terms energy: -72.843433 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -170.845536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.845536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.845536 (E_RNA) where: Base-Base interactions energy: -99.208 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.144 local terms energy: -71.493872 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -173.791046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.791046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.859377 (E_RNA) where: Base-Base interactions energy: -111.536 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.090 local terms energy: -62.233856 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -171.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.515890 (E_RNA) where: Base-Base interactions energy: -108.187 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.425 local terms energy: -62.904159 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -148.587457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.587457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.830989 (E_RNA) where: Base-Base interactions energy: -83.600 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.082 local terms energy: -65.148537 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -238.080717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.080717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.111708 (E_RNA) where: Base-Base interactions energy: -157.569 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.172 local terms energy: -80.371047 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -248.992098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.992098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.292906 (E_RNA) where: Base-Base interactions energy: -164.251 where: short stacking energy: -71.894 Base-Backbone interact. energy: -1.520 local terms energy: -83.521344 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -234.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.597023 (E_RNA) where: Base-Base interactions energy: -156.879 where: short stacking energy: -68.172 Base-Backbone interact. energy: -1.237 local terms energy: -76.481143 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -218.031686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031686 (E_RNA) where: Base-Base interactions energy: -143.236 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.954 local terms energy: -73.841400 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -187.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.506445 (E_RNA) where: Base-Base interactions energy: -127.652 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.140 local terms energy: -59.714348 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -196.848077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.848077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.954758 (E_RNA) where: Base-Base interactions energy: -124.168 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.005 local terms energy: -72.781009 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -182.575526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.575526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.627873 (E_RNA) where: Base-Base interactions energy: -118.863 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.281 local terms energy: -63.484619 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -160.094643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.094643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.094643 (E_RNA) where: Base-Base interactions energy: -95.659 where: short stacking energy: -45.848 Base-Backbone interact. energy: -0.418 local terms energy: -64.017313 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -180.281220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.281220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.482265 (E_RNA) where: Base-Base interactions energy: -115.582 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.582 local terms energy: -64.318161 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -153.343239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.343239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.343239 (E_RNA) where: Base-Base interactions energy: -93.430 where: short stacking energy: -46.963 Base-Backbone interact. energy: -0.014 local terms energy: -59.899540 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -243.365215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.365215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.371474 (E_RNA) where: Base-Base interactions energy: -165.741 where: short stacking energy: -71.093 Base-Backbone interact. energy: -1.058 local terms energy: -76.572695 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -249.488391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.488391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.706442 (E_RNA) where: Base-Base interactions energy: -162.842 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.038 local terms energy: -86.826467 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -229.830257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.830257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137617 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.574 local terms energy: -79.964912 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -203.109996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.109996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.718899 (E_RNA) where: Base-Base interactions energy: -132.512 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.285 local terms energy: -70.921927 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -197.474873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.474873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.080292 (E_RNA) where: Base-Base interactions energy: -124.737 where: short stacking energy: -54.927 Base-Backbone interact. energy: 0.057 local terms energy: -73.400123 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -198.992315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.992315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.992315 (E_RNA) where: Base-Base interactions energy: -124.285 where: short stacking energy: -58.517 Base-Backbone interact. energy: -0.542 local terms energy: -74.164867 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -165.770106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.770106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.985066 (E_RNA) where: Base-Base interactions energy: -106.893 where: short stacking energy: -49.309 Base-Backbone interact. energy: -0.196 local terms energy: -58.895843 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -165.876016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.876016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.897730 (E_RNA) where: Base-Base interactions energy: -104.896 where: short stacking energy: -42.846 Base-Backbone interact. energy: -0.447 local terms energy: -60.554210 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -172.907647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.907647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.106890 (E_RNA) where: Base-Base interactions energy: -116.149 where: short stacking energy: -49.264 Base-Backbone interact. energy: -0.664 local terms energy: -56.294260 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -156.232261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.232261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.232261 (E_RNA) where: Base-Base interactions energy: -93.429 where: short stacking energy: -47.117 Base-Backbone interact. energy: -0.174 local terms energy: -62.629310 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -246.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.270060 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.148 local terms energy: -80.580735 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -230.161297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.161297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.544219 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.164 local terms energy: -79.298992 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -240.123930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.123930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.826983 (E_RNA) where: Base-Base interactions energy: -158.566 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.249 local terms energy: -82.012021 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.703 (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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -198.604171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.604171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.604171 (E_RNA) where: Base-Base interactions energy: -128.941 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.122 local terms energy: -69.541495 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -214.139989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.139989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.232319 (E_RNA) where: Base-Base interactions energy: -136.084 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.057 local terms energy: -78.091350 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -205.993494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.993494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.326093 (E_RNA) where: Base-Base interactions energy: -134.609 where: short stacking energy: -55.370 Base-Backbone interact. energy: 0.976 local terms energy: -72.692989 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -179.204612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.204612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.221799 (E_RNA) where: Base-Base interactions energy: -113.733 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.116 local terms energy: -65.372083 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -171.246836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.246836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.246836 (E_RNA) where: Base-Base interactions energy: -111.517 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.639 local terms energy: -59.090933 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -161.935078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.935078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.022855 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -48.706 Base-Backbone interact. energy: -0.064 local terms energy: -55.805221 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -169.106615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.111363 (E_RNA) where: Base-Base interactions energy: -108.033 where: short stacking energy: -50.489 Base-Backbone interact. energy: -1.221 local terms energy: -59.856729 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -241.784796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.031931 (E_RNA) where: Base-Base interactions energy: -154.800 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.666 local terms energy: -86.565868 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -231.767057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.767057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.892758 (E_RNA) where: Base-Base interactions energy: -148.125 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.595 local terms energy: -83.172482 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -227.797377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.797377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.858242 (E_RNA) where: Base-Base interactions energy: -146.063 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.096 local terms energy: -81.699152 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -210.756426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.756426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.804244 (E_RNA) where: Base-Base interactions energy: -140.682 where: short stacking energy: -63.223 Base-Backbone interact. energy: 0.192 local terms energy: -70.314198 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -203.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133855 (E_RNA) where: Base-Base interactions energy: -136.188 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.029 local terms energy: -67.917221 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -197.906249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.906249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.974723 (E_RNA) where: Base-Base interactions energy: -124.299 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.109 local terms energy: -73.566338 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -178.994862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.994862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.215881 (E_RNA) where: Base-Base interactions energy: -104.856 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.199 local terms energy: -74.161179 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -161.120857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.120857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.125127 (E_RNA) where: Base-Base interactions energy: -98.079 where: short stacking energy: -48.357 Base-Backbone interact. energy: 0.432 local terms energy: -63.477569 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -158.376694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.018477 (E_RNA) where: Base-Base interactions energy: -105.521 where: short stacking energy: -46.625 Base-Backbone interact. energy: -0.111 local terms energy: -53.385897 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -165.027540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.027540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.082026 (E_RNA) where: Base-Base interactions energy: -103.414 where: short stacking energy: -54.140 Base-Backbone interact. energy: 0.385 local terms energy: -62.053806 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -225.008189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.008189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.008189 (E_RNA) where: Base-Base interactions energy: -149.028 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.730 local terms energy: -75.250285 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -238.855210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.855210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.152487 (E_RNA) where: Base-Base interactions energy: -156.288 where: short stacking energy: -72.358 Base-Backbone interact. energy: -1.186 local terms energy: -81.679042 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -227.945588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036970 (E_RNA) where: Base-Base interactions energy: -147.515 where: short stacking energy: -71.100 Base-Backbone interact. energy: -0.001 local terms energy: -80.520824 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -209.058864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.058864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070284 (E_RNA) where: Base-Base interactions energy: -134.431 where: short stacking energy: -60.320 Base-Backbone interact. energy: -0.301 local terms energy: -74.338363 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -220.174936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.174936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.234655 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -75.924 Base-Backbone interact. energy: 0.301 local terms energy: -77.294706 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -205.384088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.384088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.739663 (E_RNA) where: Base-Base interactions energy: -129.634 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.106 local terms energy: -75.999589 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -163.165278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.165278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.182273 (E_RNA) where: Base-Base interactions energy: -114.380 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.152 local terms energy: -48.650295 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -172.371817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.371817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.401803 (E_RNA) where: Base-Base interactions energy: -107.204 where: short stacking energy: -46.635 Base-Backbone interact. energy: -0.218 local terms energy: -64.979418 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -162.333680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.333680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.371359 (E_RNA) where: Base-Base interactions energy: -112.769 where: short stacking energy: -59.229 Base-Backbone interact. energy: 3.244 local terms energy: -52.846056 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -146.390843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.390843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671904 (E_RNA) where: Base-Base interactions energy: -90.939 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.120 local terms energy: -55.612919 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -230.527271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.527271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584254 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -77.410 Base-Backbone interact. energy: -1.869 local terms energy: -81.721182 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -240.917482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.917482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.141324 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -63.961 Base-Backbone interact. energy: -0.435 local terms energy: -78.543282 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -234.915910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.915910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.188777 (E_RNA) where: Base-Base interactions energy: -165.704 where: short stacking energy: -68.959 Base-Backbone interact. energy: -0.603 local terms energy: -68.882020 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -219.237488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.237488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.252354 (E_RNA) where: Base-Base interactions energy: -141.332 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.753 local terms energy: -77.167114 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -198.300885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.300885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.465216 (E_RNA) where: Base-Base interactions energy: -128.374 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.692 local terms energy: -69.398780 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -182.990205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.990205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.135327 (E_RNA) where: Base-Base interactions energy: -110.451 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.094 local terms energy: -72.591103 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -194.112716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.112716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.242274 (E_RNA) where: Base-Base interactions energy: -121.164 where: short stacking energy: -58.971 Base-Backbone interact. energy: -1.163 local terms energy: -71.914912 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -161.231548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.231548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.375794 (E_RNA) where: Base-Base interactions energy: -102.033 where: short stacking energy: -46.096 Base-Backbone interact. energy: -0.914 local terms energy: -58.428536 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -158.412016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.412016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.567213 (E_RNA) where: Base-Base interactions energy: -95.889 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.558 local terms energy: -62.120322 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -144.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.867370 (E_RNA) where: Base-Base interactions energy: -86.857 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.005 local terms energy: -58.004755 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -224.066957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.066957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.078973 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -68.081 Base-Backbone interact. energy: -0.449 local terms energy: -78.023135 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -227.464306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.464306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.464306 (E_RNA) where: Base-Base interactions energy: -149.817 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.217 local terms energy: -77.430039 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -241.008161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.008161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.088823 (E_RNA) where: Base-Base interactions energy: -161.976 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.246 local terms energy: -78.866885 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -228.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.495236 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -61.854 Base-Backbone interact. energy: -0.102 local terms energy: -75.044666 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -20.530 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -175.355926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.355926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.434101 (E_RNA) where: Base-Base interactions energy: -108.131 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.465 local terms energy: -66.837540 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -186.110555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.110555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.164904 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.071 local terms energy: -61.702464 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -188.674058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.674058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.731794 (E_RNA) where: Base-Base interactions energy: -115.434 where: short stacking energy: -51.175 Base-Backbone interact. energy: -0.365 local terms energy: -72.933220 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -158.437567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.437567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.437567 (E_RNA) where: Base-Base interactions energy: -97.234 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.038 local terms energy: -61.166049 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -158.654117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.654117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.654117 (E_RNA) where: Base-Base interactions energy: -99.623 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.224 local terms energy: -58.806981 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -145.049660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.049660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.113521 (E_RNA) where: Base-Base interactions energy: -93.001 where: short stacking energy: -42.327 Base-Backbone interact. energy: -0.258 local terms energy: -51.853894 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -242.733040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.733040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.318889 (E_RNA) where: Base-Base interactions energy: -163.696 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.014 local terms energy: -79.608856 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.586 (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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -243.842008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.842008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.075743 (E_RNA) where: Base-Base interactions energy: -165.765 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.042 local terms energy: -78.269370 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -212.695831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732772 (E_RNA) where: Base-Base interactions energy: -142.116 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.046 local terms energy: -70.570592 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -211.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.648278 (E_RNA) where: Base-Base interactions energy: -138.122 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.418 local terms energy: -73.109215 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -203.972720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.972720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.028938 (E_RNA) where: Base-Base interactions energy: -133.210 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.488 local terms energy: -70.330187 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -189.943165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.943165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.602137 (E_RNA) where: Base-Base interactions energy: -118.970 where: short stacking energy: -54.717 Base-Backbone interact. energy: -0.003 local terms energy: -71.629039 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.659 (S_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: 305 Temperature: 1.200000 Total energy: -197.405883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.405883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.646822 (E_RNA) where: Base-Base interactions energy: -123.049 where: short stacking energy: -64.720 Base-Backbone interact. energy: -1.174 local terms energy: -73.423618 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -160.677097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.677097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.791369 (E_RNA) where: Base-Base interactions energy: -94.203 where: short stacking energy: -47.988 Base-Backbone interact. energy: -0.031 local terms energy: -66.556994 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -157.241801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.241801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.412612 (E_RNA) where: Base-Base interactions energy: -97.549 where: short stacking energy: -50.863 Base-Backbone interact. energy: -0.134 local terms energy: -59.728978 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -175.040547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.040547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.047599 (E_RNA) where: Base-Base interactions energy: -117.596 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.042 local terms energy: -57.409791 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -8.498 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -237.090540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.090540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.186971 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.290 local terms energy: -82.140834 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -241.947722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.147576 (E_RNA) where: Base-Base interactions energy: -161.244 where: short stacking energy: -67.778 Base-Backbone interact. energy: -1.056 local terms energy: -79.848303 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -221.911172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.911172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.095632 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.027 local terms energy: -83.156409 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -209.702812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.702812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.704645 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.158 local terms energy: -72.987101 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -224.753194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.753194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.904377 (E_RNA) where: Base-Base interactions energy: -148.010 where: short stacking energy: -64.508 Base-Backbone interact. energy: -1.075 local terms energy: -75.819927 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -195.379807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.435897 (E_RNA) where: Base-Base interactions energy: -132.365 where: short stacking energy: -64.538 Base-Backbone interact. energy: 0.613 local terms energy: -63.683385 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -173.939035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.939035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.939035 (E_RNA) where: Base-Base interactions energy: -107.394 where: short stacking energy: -58.352 Base-Backbone interact. energy: -0.313 local terms energy: -66.232250 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -173.810104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.810104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.817351 (E_RNA) where: Base-Base interactions energy: -105.852 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.054 local terms energy: -67.911408 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -163.193220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629706 (E_RNA) where: Base-Base interactions energy: -98.038 where: short stacking energy: -44.231 Base-Backbone interact. energy: -0.567 local terms energy: -65.024177 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -152.534249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.534249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.557340 (E_RNA) where: Base-Base interactions energy: -102.431 where: short stacking energy: -45.588 Base-Backbone interact. energy: -0.946 local terms energy: -49.180716 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -0.949 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -238.065779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.065779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.374353 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -64.357 Base-Backbone interact. energy: 0.807 local terms energy: -80.611910 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -245.144257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.537002 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.095 local terms energy: -76.835486 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -215.298112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.457773 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -69.219 Base-Backbone interact. energy: 0.751 local terms energy: -79.633245 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -218.298645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.298645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.365615 (E_RNA) where: Base-Base interactions energy: -143.568 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.057 local terms energy: -74.740984 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -202.666191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.666191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.779637 (E_RNA) where: Base-Base interactions energy: -128.241 where: short stacking energy: -64.172 Base-Backbone interact. energy: -0.068 local terms energy: -74.470083 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -195.938053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.364165 (E_RNA) where: Base-Base interactions energy: -126.550 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.260 local terms energy: -69.554163 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -165.665222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.665222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.791503 (E_RNA) where: Base-Base interactions energy: -103.152 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.258 local terms energy: -62.382037 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -201.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.951061 (E_RNA) where: Base-Base interactions energy: -126.002 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.934 local terms energy: -75.015160 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -156.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.004591 (E_RNA) where: Base-Base interactions energy: -110.512 where: short stacking energy: -50.122 Base-Backbone interact. energy: 0.738 local terms energy: -47.230675 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -157.841395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.841395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.849593 (E_RNA) where: Base-Base interactions energy: -98.668 where: short stacking energy: -45.970 Base-Backbone interact. energy: -0.101 local terms energy: -59.080780 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -236.638185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.638185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164205 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.009 local terms energy: -78.277768 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -242.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.911844 (E_RNA) where: Base-Base interactions energy: -155.995 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.632 local terms energy: -86.285212 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -209.583025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.583025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.180033 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -58.791 Base-Backbone interact. energy: -0.427 local terms energy: -72.569372 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -193.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.505799 (E_RNA) where: Base-Base interactions energy: -128.313 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.001 local terms energy: -65.191530 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -203.003189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.003189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.380068 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -60.205 Base-Backbone interact. energy: -1.450 local terms energy: -66.578340 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -187.434359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.434359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.483628 (E_RNA) where: Base-Base interactions energy: -126.549 where: short stacking energy: -52.341 Base-Backbone interact. energy: -0.042 local terms energy: -60.892670 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -8.021 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -186.107279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.107279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.141248 (E_RNA) where: Base-Base interactions energy: -125.644 where: short stacking energy: -57.245 Base-Backbone interact. energy: 0.885 local terms energy: -61.381990 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -160.873175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.873175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.295794 (E_RNA) where: Base-Base interactions energy: -99.149 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.538 local terms energy: -61.608998 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -9.663 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -144.500931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.500931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.918881 (E_RNA) where: Base-Base interactions energy: -90.210 where: short stacking energy: -42.856 Base-Backbone interact. energy: 1.111 local terms energy: -55.820168 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -159.320036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.320036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.664857 (E_RNA) where: Base-Base interactions energy: -98.376 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.271 local terms energy: -61.016983 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -233.947459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.947459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.041713 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.248 local terms energy: -75.385441 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -242.529519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.529519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.621476 (E_RNA) where: Base-Base interactions energy: -165.151 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.472 local terms energy: -76.998518 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -231.119777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.119777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.131512 (E_RNA) where: Base-Base interactions energy: -155.650 where: short stacking energy: -71.200 Base-Backbone interact. energy: -1.448 local terms energy: -74.033485 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -206.104902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.104902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.258116 (E_RNA) where: Base-Base interactions energy: -132.570 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.562 local terms energy: -73.126178 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -178.784636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.784636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.804066 (E_RNA) where: Base-Base interactions energy: -110.985 where: short stacking energy: -50.037 Base-Backbone interact. energy: -0.348 local terms energy: -67.470821 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -178.251330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.251330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.252443 (E_RNA) where: Base-Base interactions energy: -107.816 where: short stacking energy: -53.914 Base-Backbone interact. energy: -0.261 local terms energy: -70.174838 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -180.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.510424 (E_RNA) where: Base-Base interactions energy: -108.717 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.885 local terms energy: -70.908648 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -163.128706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.128706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.128706 (E_RNA) where: Base-Base interactions energy: -103.980 where: short stacking energy: -50.689 Base-Backbone interact. energy: 0.112 local terms energy: -59.261116 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -154.780500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.780500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.926410 (E_RNA) where: Base-Base interactions energy: -91.050 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.088 local terms energy: -63.789206 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -10.146 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -167.911377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.911377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.992880 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -50.898 Base-Backbone interact. energy: -0.111 local terms energy: -63.600588 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -240.394797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.394797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.432019 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.294 local terms energy: -80.485706 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -228.214333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.214333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.214333 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.123 local terms energy: -75.389587 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -239.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.564855 (E_RNA) where: Base-Base interactions energy: -155.240 where: short stacking energy: -68.213 Base-Backbone interact. energy: -1.760 local terms energy: -82.565063 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -209.191567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.191567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.566349 (E_RNA) where: Base-Base interactions energy: -133.714 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.019 local terms energy: -75.833721 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -179.513974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.513974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.646486 (E_RNA) where: Base-Base interactions energy: -112.819 where: short stacking energy: -64.409 Base-Backbone interact. energy: -0.534 local terms energy: -66.293397 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -182.082966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.082966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.191998 (E_RNA) where: Base-Base interactions energy: -115.110 where: short stacking energy: -56.801 Base-Backbone interact. energy: -0.177 local terms energy: -66.905457 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -175.489063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.489063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.489063 (E_RNA) where: Base-Base interactions energy: -112.892 where: short stacking energy: -53.149 Base-Backbone interact. energy: -0.024 local terms energy: -62.572947 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -166.847464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847464 (E_RNA) where: Base-Base interactions energy: -98.691 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.658 local terms energy: -67.498590 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -171.641745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.641745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.735897 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.778 local terms energy: -57.094432 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -170.070298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.070298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.070834 (E_RNA) where: Base-Base interactions energy: -104.871 where: short stacking energy: -48.647 Base-Backbone interact. energy: -0.063 local terms energy: -65.137351 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -222.832232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.832232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.067316 (E_RNA) where: Base-Base interactions energy: -149.673 where: short stacking energy: -64.033 Base-Backbone interact. energy: 0.798 local terms energy: -74.192273 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -240.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.332559 (E_RNA) where: Base-Base interactions energy: -163.215 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.616 local terms energy: -76.501635 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -205.793350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.793350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.060482 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.831 local terms energy: -76.707589 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -192.667167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.667167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.794978 (E_RNA) where: Base-Base interactions energy: -130.398 where: short stacking energy: -57.257 Base-Backbone interact. energy: 0.192 local terms energy: -62.589350 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -222.031707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.031707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.095262 (E_RNA) where: Base-Base interactions energy: -150.904 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.165 local terms energy: -71.026452 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -170.782463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.782463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.789445 (E_RNA) where: Base-Base interactions energy: -102.703 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.368 local terms energy: -67.718560 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -172.938091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.938091 (E_RNA) where: Base-Base interactions energy: -115.057 where: short stacking energy: -49.925 Base-Backbone interact. energy: -0.578 local terms energy: -57.302390 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -166.772979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.772979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.910590 (E_RNA) where: Base-Base interactions energy: -98.955 where: short stacking energy: -53.253 Base-Backbone interact. energy: -0.125 local terms energy: -67.830084 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -150.278619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.278619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.693869 (E_RNA) where: Base-Base interactions energy: -90.557 where: short stacking energy: -36.757 Base-Backbone interact. energy: -0.250 local terms energy: -59.886971 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -157.711022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.711022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.097341 (E_RNA) where: Base-Base interactions energy: -100.766 where: short stacking energy: -36.925 Base-Backbone interact. energy: 0.184 local terms energy: -57.516307 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -244.379711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467316 (E_RNA) where: Base-Base interactions energy: -169.988 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.610 local terms energy: -73.870024 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -236.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.834916 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.030 local terms energy: -77.161642 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -219.420200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.762355 (E_RNA) where: Base-Base interactions energy: -150.966 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.014 local terms energy: -68.783263 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -196.776268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.776268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.794868 (E_RNA) where: Base-Base interactions energy: -123.113 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.246 local terms energy: -73.436406 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -207.146558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.146558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.797662 (E_RNA) where: Base-Base interactions energy: -135.754 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.232 local terms energy: -71.812189 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -17.875 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -167.802031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.940437 (E_RNA) where: Base-Base interactions energy: -105.406 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.321 local terms energy: -62.213615 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -176.857417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.857417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.916357 (E_RNA) where: Base-Base interactions energy: -112.821 where: short stacking energy: -60.738 Base-Backbone interact. energy: 0.246 local terms energy: -64.341282 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -179.201911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.324447 (E_RNA) where: Base-Base interactions energy: -118.296 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.288 local terms energy: -60.740766 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -152.712055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.712055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.898671 (E_RNA) where: Base-Base interactions energy: -85.175 where: short stacking energy: -45.376 Base-Backbone interact. energy: 0.576 local terms energy: -68.299640 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -182.449397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.449397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.817778 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.648 local terms energy: -54.386619 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -246.143013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.143013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.323253 (E_RNA) where: Base-Base interactions energy: -162.892 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.348 local terms energy: -83.082677 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -230.980865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.467751 (E_RNA) where: Base-Base interactions energy: -155.762 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.005 local terms energy: -75.700965 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -227.005153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.222640 (E_RNA) where: Base-Base interactions energy: -146.194 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.086 local terms energy: -80.942764 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -205.838546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.182927 (E_RNA) where: Base-Base interactions energy: -131.950 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.124 local terms energy: -74.108271 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -215.032791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.065382 (E_RNA) where: Base-Base interactions energy: -142.110 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.070 local terms energy: -72.885936 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -172.939704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.939704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.939704 (E_RNA) where: Base-Base interactions energy: -112.426 where: short stacking energy: -61.497 Base-Backbone interact. energy: -0.589 local terms energy: -59.924370 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -185.031230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.031230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.107807 (E_RNA) where: Base-Base interactions energy: -118.493 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.092 local terms energy: -66.523681 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -158.743028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.743028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.781200 (E_RNA) where: Base-Base interactions energy: -104.075 where: short stacking energy: -47.663 Base-Backbone interact. energy: -0.079 local terms energy: -54.627748 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -182.942951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.942951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.073142 (E_RNA) where: Base-Base interactions energy: -111.100 where: short stacking energy: -59.032 Base-Backbone interact. energy: -0.081 local terms energy: -71.892044 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -171.862576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.862576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.983460 (E_RNA) where: Base-Base interactions energy: -109.879 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.435 local terms energy: -61.668969 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -240.646798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.646798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.728199 (E_RNA) where: Base-Base interactions energy: -164.780 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.194 local terms energy: -75.754304 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -235.526395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.526395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.559681 (E_RNA) where: Base-Base interactions energy: -152.756 where: short stacking energy: -65.322 Base-Backbone interact. energy: -0.339 local terms energy: -82.464055 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -216.227458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.227458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.246246 (E_RNA) where: Base-Base interactions energy: -145.243 where: short stacking energy: -72.375 Base-Backbone interact. energy: 0.255 local terms energy: -71.258593 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -226.400504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.400504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.478751 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.101 local terms energy: -71.214772 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -192.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.204932 (E_RNA) where: Base-Base interactions energy: -115.087 where: short stacking energy: -56.791 Base-Backbone interact. energy: -1.583 local terms energy: -75.534315 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -210.895334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.895334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.049353 (E_RNA) where: Base-Base interactions energy: -138.557 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.647 local terms energy: -71.845321 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -183.807276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.807276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.840467 (E_RNA) where: Base-Base interactions energy: -119.672 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.062 local terms energy: -64.106864 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -178.531152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.531152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.576810 (E_RNA) where: Base-Base interactions energy: -115.287 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.301 local terms energy: -62.988887 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -185.659018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.659018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.690151 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -61.042 Base-Backbone interact. energy: -0.721 local terms energy: -68.105411 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -170.294967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.294967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.422511 (E_RNA) where: Base-Base interactions energy: -102.059 where: short stacking energy: -51.172 Base-Backbone interact. energy: -0.996 local terms energy: -67.367195 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -229.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.598957 (E_RNA) where: Base-Base interactions energy: -149.982 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.097 local terms energy: -79.520036 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -237.588697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.588697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.194073 (E_RNA) where: Base-Base interactions energy: -156.996 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.876 local terms energy: -80.322041 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -241.048543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.048543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.563337 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -62.712 Base-Backbone interact. energy: -0.518 local terms energy: -76.595111 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -237.829762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.829762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.876612 (E_RNA) where: Base-Base interactions energy: -154.315 where: short stacking energy: -74.912 Base-Backbone interact. energy: -0.298 local terms energy: -83.263593 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -183.678644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.678644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.771441 (E_RNA) where: Base-Base interactions energy: -115.245 where: short stacking energy: -61.774 Base-Backbone interact. energy: -0.030 local terms energy: -68.496605 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -192.087879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.087879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.135532 (E_RNA) where: Base-Base interactions energy: -126.314 where: short stacking energy: -64.929 Base-Backbone interact. energy: 0.014 local terms energy: -65.835571 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -166.499161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.499161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.513879 (E_RNA) where: Base-Base interactions energy: -104.099 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.040 local terms energy: -62.375021 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -186.106180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.545607 (E_RNA) where: Base-Base interactions energy: -124.185 where: short stacking energy: -53.483 Base-Backbone interact. energy: 0.635 local terms energy: -62.995383 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -190.598013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.598013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656110 (E_RNA) where: Base-Base interactions energy: -122.591 where: short stacking energy: -60.991 Base-Backbone interact. energy: -0.129 local terms energy: -67.936183 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -172.233335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.233335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.546451 (E_RNA) where: Base-Base interactions energy: -111.516 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.849 local terms energy: -60.181458 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -244.253013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.253013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.253013 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -70.195 Base-Backbone interact. energy: -0.105 local terms energy: -83.143918 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -230.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983431 (E_RNA) where: Base-Base interactions energy: -146.180 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.120 local terms energy: -84.683313 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -235.018856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.018856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.701670 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.012 local terms energy: -73.726208 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.683 (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: 316 Temperature: 1.050000 Total energy: -213.757074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.757074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.793908 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.057 local terms energy: -71.875369 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -185.067272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.067272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.082267 (E_RNA) where: Base-Base interactions energy: -117.847 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.012 local terms energy: -67.223785 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -179.607456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.763442 (E_RNA) where: Base-Base interactions energy: -115.894 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.110 local terms energy: -63.758941 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -193.484855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.519565 (E_RNA) where: Base-Base interactions energy: -117.896 where: short stacking energy: -56.473 Base-Backbone interact. energy: -1.648 local terms energy: -73.974997 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -175.421386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.421386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.515659 (E_RNA) where: Base-Base interactions energy: -103.324 where: short stacking energy: -42.789 Base-Backbone interact. energy: -1.107 local terms energy: -71.083850 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -188.904190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.904190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.040189 (E_RNA) where: Base-Base interactions energy: -135.134 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.490 local terms energy: -53.416204 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -2.181 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -165.325599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.325599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.325599 (E_RNA) where: Base-Base interactions energy: -108.292 where: short stacking energy: -51.871 Base-Backbone interact. energy: -0.350 local terms energy: -56.683681 where: bonds (distance) C4'-P energy: -5.316 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -244.307003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.307003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.580462 (E_RNA) where: Base-Base interactions energy: -164.042 where: short stacking energy: -73.656 Base-Backbone interact. energy: -0.062 local terms energy: -80.476466 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -245.264073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.264073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.413217 (E_RNA) where: Base-Base interactions energy: -162.572 where: short stacking energy: -74.678 Base-Backbone interact. energy: 1.138 local terms energy: -83.978912 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -228.459082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.459082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694136 (E_RNA) where: Base-Base interactions energy: -154.911 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.816 local terms energy: -72.966880 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -224.274202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.274202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.719620 (E_RNA) where: Base-Base interactions energy: -149.385 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.083 local terms energy: -75.251568 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -191.788477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.788477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.860192 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.400 local terms energy: -65.175939 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -175.641934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.641934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.790936 (E_RNA) where: Base-Base interactions energy: -110.311 where: short stacking energy: -46.358 Base-Backbone interact. energy: -0.951 local terms energy: -64.528421 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -172.439385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.439385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.487021 (E_RNA) where: Base-Base interactions energy: -104.381 where: short stacking energy: -58.965 Base-Backbone interact. energy: 0.531 local terms energy: -68.637235 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -172.018608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.018608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.304296 (E_RNA) where: Base-Base interactions energy: -116.071 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.902 local terms energy: -55.330951 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -5.423 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -171.764047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.811483 (E_RNA) where: Base-Base interactions energy: -112.559 where: short stacking energy: -48.394 Base-Backbone interact. energy: -1.049 local terms energy: -58.204386 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -161.196662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.196662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.196662 (E_RNA) where: Base-Base interactions energy: -96.856 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.505 local terms energy: -63.835601 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -246.348031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.348031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.723969 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.001 local terms energy: -75.986792 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -236.687639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.687639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866021 (E_RNA) where: Base-Base interactions energy: -159.748 where: short stacking energy: -63.991 Base-Backbone interact. energy: -0.379 local terms energy: -77.739403 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -21.642 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -235.976541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.976541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.081874 (E_RNA) where: Base-Base interactions energy: -158.571 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.051 local terms energy: -77.459656 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -215.874350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.874350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.033082 (E_RNA) where: Base-Base interactions energy: -149.211 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.010 local terms energy: -66.812592 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -1.362 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -183.911774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.911774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.955885 (E_RNA) where: Base-Base interactions energy: -113.686 where: short stacking energy: -59.417 Base-Backbone interact. energy: -0.070 local terms energy: -70.199874 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -194.064699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.064699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.199648 (E_RNA) where: Base-Base interactions energy: -129.683 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.249 local terms energy: -64.267779 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -196.007802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.007802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.715363 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.087 local terms energy: -72.348981 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -169.427480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.427480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.517197 (E_RNA) where: Base-Base interactions energy: -109.782 where: short stacking energy: -55.821 Base-Backbone interact. energy: -0.147 local terms energy: -59.588282 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -166.265033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.265033 (E_RNA) where: Base-Base interactions energy: -99.547 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.225 local terms energy: -66.492908 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -167.798749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.798749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.926757 (E_RNA) where: Base-Base interactions energy: -109.679 where: short stacking energy: -48.840 Base-Backbone interact. energy: -0.027 local terms energy: -58.220434 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -239.052300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.052300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.515954 (E_RNA) where: Base-Base interactions energy: -161.546 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.025 local terms energy: -77.945822 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.464 (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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -239.047412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.047412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210485 (E_RNA) where: Base-Base interactions energy: -155.856 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.102 local terms energy: -83.251673 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -235.971997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.233615 (E_RNA) where: Base-Base interactions energy: -163.132 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.870 local terms energy: -72.231640 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -172.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.583581 (E_RNA) where: Base-Base interactions energy: -106.727 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.267 local terms energy: -65.589392 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -219.923534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.923534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.556375 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.484 local terms energy: -71.270920 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -208.369156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.369156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.663973 (E_RNA) where: Base-Base interactions energy: -139.484 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.084 local terms energy: -69.096108 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -167.614023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.614023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.614023 (E_RNA) where: Base-Base interactions energy: -103.291 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.078 local terms energy: -64.244871 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -186.874515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.874515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.125357 (E_RNA) where: Base-Base interactions energy: -124.862 where: short stacking energy: -57.943 Base-Backbone interact. energy: -1.489 local terms energy: -60.774356 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -175.540181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.540181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.547227 (E_RNA) where: Base-Base interactions energy: -113.822 where: short stacking energy: -43.295 Base-Backbone interact. energy: 0.239 local terms energy: -61.964293 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -152.566629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.566629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.892027 (E_RNA) where: Base-Base interactions energy: -97.498 where: short stacking energy: -47.507 Base-Backbone interact. energy: -0.374 local terms energy: -55.020071 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -248.648903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.648903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919954 (E_RNA) where: Base-Base interactions energy: -160.679 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.027 local terms energy: -88.214643 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -224.496848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.496848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.509435 (E_RNA) where: Base-Base interactions energy: -143.511 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.003 local terms energy: -80.995407 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -194.424800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.424800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.778275 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -51.217 Base-Backbone interact. energy: -2.120 local terms energy: -72.735674 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -210.786764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.786764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109828 (E_RNA) where: Base-Base interactions energy: -144.175 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.183 local terms energy: -66.751001 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -231.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.386546 (E_RNA) where: Base-Base interactions energy: -154.378 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.368 local terms energy: -76.640546 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -201.791103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.791103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.989635 (E_RNA) where: Base-Base interactions energy: -139.271 where: short stacking energy: -63.150 Base-Backbone interact. energy: -0.215 local terms energy: -62.503464 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -197.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.205002 (E_RNA) where: Base-Base interactions energy: -125.474 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.815 local terms energy: -71.916013 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -180.917136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.917136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.926378 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -49.448 Base-Backbone interact. energy: 0.022 local terms energy: -64.585999 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -159.557746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.557746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.740665 (E_RNA) where: Base-Base interactions energy: -92.768 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.046 local terms energy: -66.926828 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -171.824270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.824270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.987980 (E_RNA) where: Base-Base interactions energy: -106.281 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.034 local terms energy: -65.673151 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -243.848930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.848930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.421490 (E_RNA) where: Base-Base interactions energy: -161.326 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.001 local terms energy: -83.094681 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -21.590 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -208.262749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.262749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.287506 (E_RNA) where: Base-Base interactions energy: -127.714 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.630 local terms energy: -79.943307 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -237.028558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.438041 (E_RNA) where: Base-Base interactions energy: -157.532 where: short stacking energy: -66.008 Base-Backbone interact. energy: -0.306 local terms energy: -79.599500 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -231.211429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.534917 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -68.309 Base-Backbone interact. energy: -1.860 local terms energy: -81.944292 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -218.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.037358 (E_RNA) where: Base-Base interactions energy: -140.175 where: short stacking energy: -60.024 Base-Backbone interact. energy: -0.969 local terms energy: -77.893481 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -207.915681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.915681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.167517 (E_RNA) where: Base-Base interactions energy: -143.893 where: short stacking energy: -56.362 Base-Backbone interact. energy: -0.001 local terms energy: -64.273702 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -202.178719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.178719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295698 (E_RNA) where: Base-Base interactions energy: -127.992 where: short stacking energy: -62.599 Base-Backbone interact. energy: 0.263 local terms energy: -74.566655 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -170.082230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.082230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.104742 (E_RNA) where: Base-Base interactions energy: -101.203 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.049 local terms energy: -68.852032 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -153.912957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.912957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.108743 (E_RNA) where: Base-Base interactions energy: -88.518 where: short stacking energy: -44.858 Base-Backbone interact. energy: -0.156 local terms energy: -65.434700 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -170.382797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.382797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.563483 (E_RNA) where: Base-Base interactions energy: -108.989 where: short stacking energy: -52.864 Base-Backbone interact. energy: 0.273 local terms energy: -61.846997 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -243.724012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.724012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.097889 (E_RNA) where: Base-Base interactions energy: -165.721 where: short stacking energy: -74.348 Base-Backbone interact. energy: -0.618 local terms energy: -77.759686 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -226.708180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744112 (E_RNA) where: Base-Base interactions energy: -150.225 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.385 local terms energy: -76.133595 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -236.909775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.909775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.993693 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.090 local terms energy: -74.430965 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -231.974322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.974322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.086588 (E_RNA) where: Base-Base interactions energy: -151.199 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.269 local terms energy: -80.619000 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -220.232557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.232557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447088 (E_RNA) where: Base-Base interactions energy: -148.596 where: short stacking energy: -65.315 Base-Backbone interact. energy: 1.470 local terms energy: -73.320958 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -207.744551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.744551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.893744 (E_RNA) where: Base-Base interactions energy: -136.961 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.090 local terms energy: -70.842553 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -171.077499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.220640 (E_RNA) where: Base-Base interactions energy: -103.956 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.003 local terms energy: -67.261455 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -186.613382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.613382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630419 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.791 local terms energy: -62.018269 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -189.953205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.953205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.039363 (E_RNA) where: Base-Base interactions energy: -121.447 where: short stacking energy: -53.001 Base-Backbone interact. energy: -1.281 local terms energy: -67.312119 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -159.259284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.259284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.484261 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.053 local terms energy: -61.250389 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -241.247362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.247362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.605125 (E_RNA) where: Base-Base interactions energy: -161.381 where: short stacking energy: -67.053 Base-Backbone interact. energy: -2.165 local terms energy: -78.059142 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -243.227908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.227908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378339 (E_RNA) where: Base-Base interactions energy: -164.692 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.000 local terms energy: -78.686292 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -214.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.327967 (E_RNA) where: Base-Base interactions energy: -139.248 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.325 local terms energy: -74.755772 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -215.676926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.676926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199709 (E_RNA) where: Base-Base interactions energy: -142.575 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.228 local terms energy: -73.396799 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -198.819736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.819736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.919148 (E_RNA) where: Base-Base interactions energy: -122.117 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.001 local terms energy: -76.800863 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -209.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.751415 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.257 local terms energy: -67.022941 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -169.150697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.150697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.262064 (E_RNA) where: Base-Base interactions energy: -109.674 where: short stacking energy: -43.218 Base-Backbone interact. energy: 0.422 local terms energy: -60.010242 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -154.755695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.755695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.217749 (E_RNA) where: Base-Base interactions energy: -99.476 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.588 local terms energy: -55.153202 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -186.088278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.088278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.137750 (E_RNA) where: Base-Base interactions energy: -122.269 where: short stacking energy: -58.661 Base-Backbone interact. energy: -0.049 local terms energy: -63.819096 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -171.543769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.543769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.582421 (E_RNA) where: Base-Base interactions energy: -117.391 where: short stacking energy: -47.572 Base-Backbone interact. energy: -0.393 local terms energy: -53.798504 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -242.397454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.397454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905447 (E_RNA) where: Base-Base interactions energy: -162.461 where: short stacking energy: -75.843 Base-Backbone interact. energy: -0.001 local terms energy: -80.443120 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.508 (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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -241.083956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.083956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.150948 (E_RNA) where: Base-Base interactions energy: -163.014 where: short stacking energy: -73.369 Base-Backbone interact. energy: -0.446 local terms energy: -77.690909 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -224.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499995 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.535 local terms energy: -79.142471 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -225.122697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.122697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.563579 (E_RNA) where: Base-Base interactions energy: -148.031 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.684 local terms energy: -76.848300 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -20.223 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -212.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.174342 (E_RNA) where: Base-Base interactions energy: -139.052 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.736 local terms energy: -73.385813 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -218.070847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.070847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.432807 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.781 local terms energy: -68.700540 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -175.225931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.225931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.241121 (E_RNA) where: Base-Base interactions energy: -108.118 where: short stacking energy: -53.060 Base-Backbone interact. energy: 0.757 local terms energy: -67.880700 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -171.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.969588 (E_RNA) where: Base-Base interactions energy: -109.136 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.081 local terms energy: -62.753255 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -167.571302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.571302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.627405 (E_RNA) where: Base-Base interactions energy: -97.170 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.135 local terms energy: -70.322940 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -158.099632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.415341 (E_RNA) where: Base-Base interactions energy: -100.683 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.034 local terms energy: -57.697779 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -243.999660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.999660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132290 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.173 local terms energy: -72.172261 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -249.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.220490 (E_RNA) where: Base-Base interactions energy: -168.054 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.091 local terms energy: -81.075853 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -227.502333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.502333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.639032 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -57.455 Base-Backbone interact. energy: -0.072 local terms energy: -79.378642 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -236.345297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.345297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.451304 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.567 local terms energy: -75.811417 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -198.361341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.361341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.384795 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -58.351 Base-Backbone interact. energy: 0.225 local terms energy: -75.338285 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -176.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.764769 (E_RNA) where: Base-Base interactions energy: -116.727 where: short stacking energy: -56.737 Base-Backbone interact. energy: -0.131 local terms energy: -59.906131 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -174.936075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.936075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.297967 (E_RNA) where: Base-Base interactions energy: -108.433 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.107 local terms energy: -66.757513 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -163.052868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.052868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.333334 (E_RNA) where: Base-Base interactions energy: -98.535 where: short stacking energy: -48.445 Base-Backbone interact. energy: -0.752 local terms energy: -64.046936 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -175.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.122348 (E_RNA) where: Base-Base interactions energy: -103.456 where: short stacking energy: -51.162 Base-Backbone interact. energy: -0.162 local terms energy: -71.503759 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -173.179433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.179433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.211787 (E_RNA) where: Base-Base interactions energy: -114.458 where: short stacking energy: -56.127 Base-Backbone interact. energy: 3.617 local terms energy: -62.370158 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -245.687333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.687333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.901812 (E_RNA) where: Base-Base interactions energy: -170.057 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.236 local terms energy: -75.609437 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -229.400008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.400008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.468681 (E_RNA) where: Base-Base interactions energy: -160.648 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.184 local terms energy: -68.637177 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -232.969268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.969268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992631 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.213 local terms energy: -77.983261 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -221.645546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.645546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.731316 (E_RNA) where: Base-Base interactions energy: -148.663 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.849 local terms energy: -72.219042 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -200.250993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.250993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.258697 (E_RNA) where: Base-Base interactions energy: -128.162 where: short stacking energy: -61.836 Base-Backbone interact. energy: 0.655 local terms energy: -72.751748 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -176.263577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.263577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.263577 (E_RNA) where: Base-Base interactions energy: -107.388 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.157 local terms energy: -68.718493 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -188.630264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.630264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.885235 (E_RNA) where: Base-Base interactions energy: -119.362 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.896 local terms energy: -68.627676 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -194.417156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.417156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.519471 (E_RNA) where: Base-Base interactions energy: -125.070 where: short stacking energy: -59.160 Base-Backbone interact. energy: 0.427 local terms energy: -69.876204 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -158.768092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.768092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.870949 (E_RNA) where: Base-Base interactions energy: -104.864 where: short stacking energy: -46.841 Base-Backbone interact. energy: -2.082 local terms energy: -51.925769 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -150.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.471293 (E_RNA) where: Base-Base interactions energy: -92.359 where: short stacking energy: -43.523 Base-Backbone interact. energy: -0.109 local terms energy: -58.004115 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -248.439804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.439804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.637649 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.062 local terms energy: -78.815069 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -244.255523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.255523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.712584 (E_RNA) where: Base-Base interactions energy: -160.715 where: short stacking energy: -72.869 Base-Backbone interact. energy: 1.051 local terms energy: -85.048570 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -233.360426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.360426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.918979 (E_RNA) where: Base-Base interactions energy: -153.496 where: short stacking energy: -64.381 Base-Backbone interact. energy: -0.482 local terms energy: -79.940560 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -219.335223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.335223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.504231 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -61.129 Base-Backbone interact. energy: -0.166 local terms energy: -71.537728 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -209.172156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.172156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.405880 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.003 local terms energy: -66.703939 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -203.225136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.225136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.312118 (E_RNA) where: Base-Base interactions energy: -136.764 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.622 local terms energy: -65.926259 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -174.109786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.109786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.111338 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -56.411 Base-Backbone interact. energy: -0.004 local terms energy: -59.671613 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -191.585433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.585433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.857312 (E_RNA) where: Base-Base interactions energy: -122.127 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.138 local terms energy: -69.592657 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -158.503186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.503186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.721565 (E_RNA) where: Base-Base interactions energy: -99.108 where: short stacking energy: -43.484 Base-Backbone interact. energy: 0.980 local terms energy: -60.593237 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -164.288374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.288374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.288374 (E_RNA) where: Base-Base interactions energy: -98.019 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.003 local terms energy: -66.266409 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -248.648565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.839996 (E_RNA) where: Base-Base interactions energy: -161.451 where: short stacking energy: -62.797 Base-Backbone interact. energy: -1.593 local terms energy: -85.796368 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -237.746815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.746815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.121123 (E_RNA) where: Base-Base interactions energy: -161.766 where: short stacking energy: -76.697 Base-Backbone interact. energy: -1.403 local terms energy: -74.951343 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -232.483381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.483381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.636063 (E_RNA) where: Base-Base interactions energy: -145.012 where: short stacking energy: -70.070 Base-Backbone interact. energy: -1.288 local terms energy: -86.335773 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -232.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.998616 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.001 local terms energy: -80.034692 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -196.415890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.415890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.415890 (E_RNA) where: Base-Base interactions energy: -127.398 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.334 local terms energy: -68.683847 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -200.143024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.143024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.157342 (E_RNA) where: Base-Base interactions energy: -121.566 where: short stacking energy: -56.384 Base-Backbone interact. energy: -0.197 local terms energy: -78.394341 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -196.935578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.935578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.990524 (E_RNA) where: Base-Base interactions energy: -128.203 where: short stacking energy: -57.026 Base-Backbone interact. energy: -0.148 local terms energy: -68.639881 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -198.267583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.267583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.361708 (E_RNA) where: Base-Base interactions energy: -134.557 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.256 local terms energy: -63.548813 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -164.621071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.621071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.750950 (E_RNA) where: Base-Base interactions energy: -102.615 where: short stacking energy: -45.681 Base-Backbone interact. energy: -0.310 local terms energy: -61.826324 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -168.697214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.709311 (E_RNA) where: Base-Base interactions energy: -107.150 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.228 local terms energy: -61.330727 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -237.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414229 (E_RNA) where: Base-Base interactions energy: -161.679 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.059 local terms energy: -75.675995 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -238.308392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.308392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.692857 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.001 local terms energy: -78.649341 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -231.008408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.008408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.277736 (E_RNA) where: Base-Base interactions energy: -145.317 where: short stacking energy: -72.694 Base-Backbone interact. energy: -0.007 local terms energy: -85.953659 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -221.071609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.071609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.071609 (E_RNA) where: Base-Base interactions energy: -147.647 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.196 local terms energy: -73.228550 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -211.895821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.895821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.112206 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -68.475 Base-Backbone interact. energy: -0.785 local terms energy: -72.787443 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -214.258746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.258746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288986 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -64.185 Base-Backbone interact. energy: 1.602 local terms energy: -71.172717 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -193.007370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.007370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.087099 (E_RNA) where: Base-Base interactions energy: -126.479 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.966 local terms energy: -65.642281 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -193.711885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.711885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.220069 (E_RNA) where: Base-Base interactions energy: -122.631 where: short stacking energy: -55.010 Base-Backbone interact. energy: -0.186 local terms energy: -71.403214 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -144.228655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.228655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.288477 (E_RNA) where: Base-Base interactions energy: -90.454 where: short stacking energy: -43.453 Base-Backbone interact. energy: -0.459 local terms energy: -53.375996 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -8.907 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -165.915969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.915969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.973357 (E_RNA) where: Base-Base interactions energy: -108.586 where: short stacking energy: -45.700 Base-Backbone interact. energy: -0.087 local terms energy: -57.301218 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -249.737623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.737623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.912882 (E_RNA) where: Base-Base interactions energy: -165.431 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.060 local terms energy: -84.421360 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -231.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.218973 (E_RNA) where: Base-Base interactions energy: -160.900 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.002 local terms energy: -71.316445 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -232.475458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.475458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.542577 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -61.489 Base-Backbone interact. energy: 0.059 local terms energy: -81.028696 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -217.794334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.794334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.050339 (E_RNA) where: Base-Base interactions energy: -144.432 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.318 local terms energy: -73.300552 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -207.063508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.063508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.105317 (E_RNA) where: Base-Base interactions energy: -128.118 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.313 local terms energy: -78.674704 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -208.099227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.099227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.185507 (E_RNA) where: Base-Base interactions energy: -137.907 where: short stacking energy: -58.989 Base-Backbone interact. energy: 0.008 local terms energy: -70.286816 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -171.148062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.148062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.329266 (E_RNA) where: Base-Base interactions energy: -113.605 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.356 local terms energy: -57.368873 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -173.271802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944625 (E_RNA) where: Base-Base interactions energy: -111.635 where: short stacking energy: -59.259 Base-Backbone interact. energy: -0.007 local terms energy: -62.302988 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -170.614061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.614061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.822205 (E_RNA) where: Base-Base interactions energy: -104.370 where: short stacking energy: -51.159 Base-Backbone interact. energy: -0.770 local terms energy: -65.681508 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -157.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.306158 (E_RNA) where: Base-Base interactions energy: -99.351 where: short stacking energy: -51.853 Base-Backbone interact. energy: -0.083 local terms energy: -57.872632 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -247.301489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.301489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.632512 (E_RNA) where: Base-Base interactions energy: -176.549 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.535 local terms energy: -70.548070 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -240.364303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.364303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.632059 (E_RNA) where: Base-Base interactions energy: -158.538 where: short stacking energy: -66.827 Base-Backbone interact. energy: -0.231 local terms energy: -81.862636 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -231.953378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.953378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973868 (E_RNA) where: Base-Base interactions energy: -143.921 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.498 local terms energy: -87.555335 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -218.002271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.002271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.117689 (E_RNA) where: Base-Base interactions energy: -144.626 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.014 local terms energy: -73.477805 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -200.871774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.871774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.877152 (E_RNA) where: Base-Base interactions energy: -130.118 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.079 local terms energy: -70.679795 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -203.309478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.309478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.891168 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.091 local terms energy: -71.700675 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -178.887287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.887287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.112813 (E_RNA) where: Base-Base interactions energy: -112.850 where: short stacking energy: -51.528 Base-Backbone interact. energy: 1.298 local terms energy: -67.560532 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -156.935380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.935380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.039953 (E_RNA) where: Base-Base interactions energy: -99.536 where: short stacking energy: -47.332 Base-Backbone interact. energy: 1.442 local terms energy: -58.946502 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -181.909820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.909820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.043665 (E_RNA) where: Base-Base interactions energy: -121.471 where: short stacking energy: -49.859 Base-Backbone interact. energy: -1.013 local terms energy: -59.560273 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -162.532839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.532839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.573216 (E_RNA) where: Base-Base interactions energy: -109.700 where: short stacking energy: -50.523 Base-Backbone interact. energy: -0.362 local terms energy: -52.511248 where: bonds (distance) C4'-P energy: -5.399 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -246.120896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.120896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.445536 (E_RNA) where: Base-Base interactions energy: -162.992 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.427 local terms energy: -83.026152 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -241.856358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.856358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.919702 (E_RNA) where: Base-Base interactions energy: -160.887 where: short stacking energy: -70.991 Base-Backbone interact. energy: -1.184 local terms energy: -79.848182 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -234.931678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.931678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.541049 (E_RNA) where: Base-Base interactions energy: -157.123 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.029 local terms energy: -78.388878 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -213.217165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.217165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331247 (E_RNA) where: Base-Base interactions energy: -131.075 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.011 local terms energy: -82.245561 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -206.989814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.989814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.046569 (E_RNA) where: Base-Base interactions energy: -136.572 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.163 local terms energy: -70.310813 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -210.507079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.507079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.019213 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.026 local terms energy: -61.353662 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -184.193937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.193937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.214142 (E_RNA) where: Base-Base interactions energy: -123.320 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.070 local terms energy: -60.824393 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -160.978312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.978312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.104398 (E_RNA) where: Base-Base interactions energy: -100.253 where: short stacking energy: -34.697 Base-Backbone interact. energy: 0.173 local terms energy: -61.024028 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -154.222261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.311991 (E_RNA) where: Base-Base interactions energy: -97.520 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.023 local terms energy: -56.769283 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -177.331384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.331384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.334528 (E_RNA) where: Base-Base interactions energy: -112.069 where: short stacking energy: -52.505 Base-Backbone interact. energy: 0.237 local terms energy: -65.502825 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -246.913016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.913016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.459384 (E_RNA) where: Base-Base interactions energy: -162.135 where: short stacking energy: -80.381 Base-Backbone interact. energy: -0.084 local terms energy: -85.240345 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -240.906271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.906271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.248074 (E_RNA) where: Base-Base interactions energy: -160.485 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.451 local terms energy: -80.311652 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -233.033630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.033630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.055359 (E_RNA) where: Base-Base interactions energy: -161.244 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.049 local terms energy: -71.762318 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -214.343105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.343105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.350562 (E_RNA) where: Base-Base interactions energy: -132.189 where: short stacking energy: -67.530 Base-Backbone interact. energy: -1.866 local terms energy: -80.295248 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -213.273835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.273835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333995 (E_RNA) where: Base-Base interactions energy: -145.505 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.010 local terms energy: -67.818727 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -193.787242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.787242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.883107 (E_RNA) where: Base-Base interactions energy: -131.541 where: short stacking energy: -59.272 Base-Backbone interact. energy: -0.169 local terms energy: -62.172886 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -204.756131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.756131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.938540 (E_RNA) where: Base-Base interactions energy: -128.968 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.628 local terms energy: -75.342336 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -167.447094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.447094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.746705 (E_RNA) where: Base-Base interactions energy: -107.026 where: short stacking energy: -40.961 Base-Backbone interact. energy: 3.091 local terms energy: -63.811292 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -148.512061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.512061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.512061 (E_RNA) where: Base-Base interactions energy: -92.211 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.326 local terms energy: -55.974867 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -145.314815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.314815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.499231 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -44.684 Base-Backbone interact. energy: 0.142 local terms energy: -58.108593 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -248.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.565855 (E_RNA) where: Base-Base interactions energy: -165.559 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.058 local terms energy: -82.948870 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -241.019453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.019453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.188442 (E_RNA) where: Base-Base interactions energy: -157.386 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.781 local terms energy: -83.020982 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -224.049419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600330 (E_RNA) where: Base-Base interactions energy: -152.128 where: short stacking energy: -67.679 Base-Backbone interact. energy: -1.207 local terms energy: -71.265538 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.551 (S_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: 334 Temperature: 1.050000 Total energy: -228.911674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.911674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.305811 (E_RNA) where: Base-Base interactions energy: -149.710 where: short stacking energy: -67.039 Base-Backbone interact. energy: -0.363 local terms energy: -79.232966 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -206.484900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.484900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.625664 (E_RNA) where: Base-Base interactions energy: -142.873 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.672 local terms energy: -63.080982 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -196.873940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.873940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.941471 (E_RNA) where: Base-Base interactions energy: -134.595 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.035 local terms energy: -62.311436 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -178.108099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.439715 (E_RNA) where: Base-Base interactions energy: -119.480 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.011 local terms energy: -58.948678 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -165.887367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.887367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.977208 (E_RNA) where: Base-Base interactions energy: -101.759 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.851 local terms energy: -63.367549 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -175.136716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.136716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.216290 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.270 local terms energy: -67.279124 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -152.475932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.475932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.762126 (E_RNA) where: Base-Base interactions energy: -95.121 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.317 local terms energy: -57.323502 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -241.615617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.615617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.059280 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -70.740 Base-Backbone interact. energy: -1.593 local terms energy: -83.280943 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -240.546293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.546293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.698045 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -66.581 Base-Backbone interact. energy: -0.134 local terms energy: -81.255323 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -223.384145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.384145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.994258 (E_RNA) where: Base-Base interactions energy: -142.734 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.104 local terms energy: -81.156937 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -227.554290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.554290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.974865 (E_RNA) where: Base-Base interactions energy: -147.630 where: short stacking energy: -64.898 Base-Backbone interact. energy: 0.869 local terms energy: -81.214089 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -182.797318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.797318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.906857 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -52.240 Base-Backbone interact. energy: -0.362 local terms energy: -64.387352 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -183.003968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.003968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.468322 (E_RNA) where: Base-Base interactions energy: -121.484 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.024 local terms energy: -61.960165 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -198.946760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.946760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.386321 (E_RNA) where: Base-Base interactions energy: -133.300 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.482 local terms energy: -65.604445 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -181.865458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.865458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.081708 (E_RNA) where: Base-Base interactions energy: -120.461 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.842 local terms energy: -60.778262 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -160.725934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.725934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.774688 (E_RNA) where: Base-Base interactions energy: -101.082 where: short stacking energy: -46.282 Base-Backbone interact. energy: -0.343 local terms energy: -59.350309 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -154.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.710734 (E_RNA) where: Base-Base interactions energy: -99.275 where: short stacking energy: -42.964 Base-Backbone interact. energy: -1.605 local terms energy: -53.830697 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -241.749953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.749953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.787514 (E_RNA) where: Base-Base interactions energy: -168.083 where: short stacking energy: -65.418 Base-Backbone interact. energy: -0.048 local terms energy: -73.656328 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -236.985755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.985755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.237571 (E_RNA) where: Base-Base interactions energy: -152.972 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.324 local terms energy: -83.942341 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -236.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.728281 (E_RNA) where: Base-Base interactions energy: -155.382 where: short stacking energy: -72.959 Base-Backbone interact. energy: 0.081 local terms energy: -81.427346 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -222.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.559381 (E_RNA) where: Base-Base interactions energy: -146.553 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.400 local terms energy: -75.606316 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -224.379622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.379622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.886028 (E_RNA) where: Base-Base interactions energy: -142.533 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.107 local terms energy: -82.246110 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -179.952446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.952446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.231519 (E_RNA) where: Base-Base interactions energy: -112.738 where: short stacking energy: -59.439 Base-Backbone interact. energy: -0.032 local terms energy: -67.461643 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -179.301980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.301980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.418167 (E_RNA) where: Base-Base interactions energy: -117.989 where: short stacking energy: -51.865 Base-Backbone interact. energy: -0.180 local terms energy: -61.248973 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -193.607970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.607970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.068989 (E_RNA) where: Base-Base interactions energy: -125.330 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.929 local terms energy: -67.809580 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -169.767859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.767859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.829051 (E_RNA) where: Base-Base interactions energy: -114.169 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.188 local terms energy: -56.472317 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -168.744656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826983 (E_RNA) where: Base-Base interactions energy: -106.791 where: short stacking energy: -52.251 Base-Backbone interact. energy: 0.782 local terms energy: -62.817994 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -245.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.108935 (E_RNA) where: Base-Base interactions energy: -168.176 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.019 local terms energy: -77.914328 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -229.520196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876442 (E_RNA) where: Base-Base interactions energy: -152.392 where: short stacking energy: -74.502 Base-Backbone interact. energy: 0.019 local terms energy: -77.503192 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -229.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.444325 (E_RNA) where: Base-Base interactions energy: -151.488 where: short stacking energy: -59.874 Base-Backbone interact. energy: 1.436 local terms energy: -79.392396 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -223.131857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.131857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.851493 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -59.313 Base-Backbone interact. energy: -0.009 local terms energy: -74.692944 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -17.940 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -207.932807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.932807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.111178 (E_RNA) where: Base-Base interactions energy: -136.895 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.249 local terms energy: -70.967578 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -185.101113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.101113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.152729 (E_RNA) where: Base-Base interactions energy: -114.974 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.010 local terms energy: -70.168106 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -199.109890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.109890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.268535 (E_RNA) where: Base-Base interactions energy: -128.679 where: short stacking energy: -50.943 Base-Backbone interact. energy: -0.938 local terms energy: -69.651749 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -175.275995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.275995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.429230 (E_RNA) where: Base-Base interactions energy: -108.534 where: short stacking energy: -51.820 Base-Backbone interact. energy: -0.084 local terms energy: -66.811932 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -162.089850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.089850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.149426 (E_RNA) where: Base-Base interactions energy: -103.105 where: short stacking energy: -45.051 Base-Backbone interact. energy: -0.722 local terms energy: -58.322754 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -167.458472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.458472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.509183 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -46.289 Base-Backbone interact. energy: -0.826 local terms energy: -58.218120 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -243.351283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.351283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.775726 (E_RNA) where: Base-Base interactions energy: -157.210 where: short stacking energy: -67.571 Base-Backbone interact. energy: -1.574 local terms energy: -84.991986 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -243.286130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.286130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.607694 (E_RNA) where: Base-Base interactions energy: -161.655 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.610 local terms energy: -81.342100 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -235.036571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.039615 (E_RNA) where: Base-Base interactions energy: -156.973 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.602 local terms energy: -77.464360 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -231.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.807567 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.035 local terms energy: -81.848917 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -205.546094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.546094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.006787 (E_RNA) where: Base-Base interactions energy: -135.803 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.131 local terms energy: -70.072983 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -199.912004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.912004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.121659 (E_RNA) where: Base-Base interactions energy: -126.631 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.036 local terms energy: -73.454100 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -186.584629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.584629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.685526 (E_RNA) where: Base-Base interactions energy: -122.422 where: short stacking energy: -57.481 Base-Backbone interact. energy: 0.569 local terms energy: -64.832121 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -191.999332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.999332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.200903 (E_RNA) where: Base-Base interactions energy: -121.411 where: short stacking energy: -50.725 Base-Backbone interact. energy: -1.587 local terms energy: -69.202889 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -171.749211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.749211 (E_RNA) where: Base-Base interactions energy: -107.169 where: short stacking energy: -52.218 Base-Backbone interact. energy: -0.271 local terms energy: -64.309595 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -159.013828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.013828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.013828 (E_RNA) where: Base-Base interactions energy: -96.918 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.272 local terms energy: -61.823685 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -237.814036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.814036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.044340 (E_RNA) where: Base-Base interactions energy: -160.004 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.412 local terms energy: -77.627672 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -241.263098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720839 (E_RNA) where: Base-Base interactions energy: -159.780 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.018 local terms energy: -81.922429 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -230.621545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.108099 (E_RNA) where: Base-Base interactions energy: -153.665 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.005 local terms energy: -77.437832 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -221.139502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.139502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.387564 (E_RNA) where: Base-Base interactions energy: -154.754 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.102 local terms energy: -66.532183 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -195.019156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.019156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.594168 (E_RNA) where: Base-Base interactions energy: -121.596 where: short stacking energy: -54.913 Base-Backbone interact. energy: -0.019 local terms energy: -73.979900 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.575 (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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -204.865847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.865847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.904063 (E_RNA) where: Base-Base interactions energy: -136.630 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.898 local terms energy: -67.376327 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -185.431906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.431906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.667323 (E_RNA) where: Base-Base interactions energy: -120.888 where: short stacking energy: -60.358 Base-Backbone interact. energy: -1.533 local terms energy: -63.246731 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -172.495841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.495841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.579045 (E_RNA) where: Base-Base interactions energy: -107.440 where: short stacking energy: -51.572 Base-Backbone interact. energy: -0.161 local terms energy: -64.978241 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -168.259377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.259377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.268038 (E_RNA) where: Base-Base interactions energy: -109.638 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.241 local terms energy: -58.388208 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -134.062832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.062832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.065526 (E_RNA) where: Base-Base interactions energy: -76.090 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.698 local terms energy: -57.277075 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -237.833203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.833203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.841680 (E_RNA) where: Base-Base interactions energy: -157.199 where: short stacking energy: -68.469 Base-Backbone interact. energy: -0.001 local terms energy: -80.642492 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -241.065296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.065296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.071726 (E_RNA) where: Base-Base interactions energy: -159.287 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.387 local terms energy: -81.397276 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -236.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.673831 (E_RNA) where: Base-Base interactions energy: -158.674 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.631 local terms energy: -77.368696 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -220.439543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.439543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.671768 (E_RNA) where: Base-Base interactions energy: -152.223 where: short stacking energy: -58.330 Base-Backbone interact. energy: 0.578 local terms energy: -69.027481 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -222.143382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.143382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.146381 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.003 local terms energy: -81.147295 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -211.088388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.088388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.377600 (E_RNA) where: Base-Base interactions energy: -136.450 where: short stacking energy: -61.514 Base-Backbone interact. energy: 0.184 local terms energy: -75.112101 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -168.074057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.074057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.167514 (E_RNA) where: Base-Base interactions energy: -101.047 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.773 local terms energy: -66.346576 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -170.616981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.121702 (E_RNA) where: Base-Base interactions energy: -114.950 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.155 local terms energy: -56.017314 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -164.390510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.390510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.495340 (E_RNA) where: Base-Base interactions energy: -92.385 where: short stacking energy: -49.504 Base-Backbone interact. energy: -0.029 local terms energy: -72.081346 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -167.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.804729 (E_RNA) where: Base-Base interactions energy: -102.473 where: short stacking energy: -46.257 Base-Backbone interact. energy: -0.017 local terms energy: -65.313927 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -245.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.701892 (E_RNA) where: Base-Base interactions energy: -163.472 where: short stacking energy: -75.398 Base-Backbone interact. energy: -0.789 local terms energy: -81.441220 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -243.323130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.323130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.366268 (E_RNA) where: Base-Base interactions energy: -162.061 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.377 local terms energy: -80.928775 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -237.200213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.200213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365305 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.577 local terms energy: -81.588100 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -210.909486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.909486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.404933 (E_RNA) where: Base-Base interactions energy: -145.785 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.109 local terms energy: -65.511397 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -217.508785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.508785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.743213 (E_RNA) where: Base-Base interactions energy: -139.580 where: short stacking energy: -66.641 Base-Backbone interact. energy: -0.011 local terms energy: -78.152250 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -205.682908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.861791 (E_RNA) where: Base-Base interactions energy: -143.978 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.161 local terms energy: -61.723106 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -166.112824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.112824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.192013 (E_RNA) where: Base-Base interactions energy: -101.436 where: short stacking energy: -39.532 Base-Backbone interact. energy: -1.077 local terms energy: -63.678997 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -190.042999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.042999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.050747 (E_RNA) where: Base-Base interactions energy: -123.018 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.044 local terms energy: -66.988223 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -170.074108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.074108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.074108 (E_RNA) where: Base-Base interactions energy: -104.603 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.155 local terms energy: -65.316607 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -183.804467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.183117 (E_RNA) where: Base-Base interactions energy: -119.731 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.000 local terms energy: -64.451480 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -245.476492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.476492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608800 (E_RNA) where: Base-Base interactions energy: -161.862 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.089 local terms energy: -83.657454 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -242.087871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161744 (E_RNA) where: Base-Base interactions energy: -163.641 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.374 local terms energy: -78.146531 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -240.685319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.685319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.088746 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.000 local terms energy: -79.881839 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -228.733221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.912953 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -62.508 Base-Backbone interact. energy: -0.393 local terms energy: -72.015280 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -222.314135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.314135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.881088 (E_RNA) where: Base-Base interactions energy: -143.631 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.004 local terms energy: -79.246285 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -215.717010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.717010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.909502 (E_RNA) where: Base-Base interactions energy: -147.628 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.790 local terms energy: -67.491420 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -167.328490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.328490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.343924 (E_RNA) where: Base-Base interactions energy: -98.098 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.030 local terms energy: -69.215498 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -156.860913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.860913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.868853 (E_RNA) where: Base-Base interactions energy: -96.258 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.282 local terms energy: -60.329365 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -159.397465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.397465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.423833 (E_RNA) where: Base-Base interactions energy: -88.633 where: short stacking energy: -38.640 Base-Backbone interact. energy: -0.995 local terms energy: -69.795459 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -162.668660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.668660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.675517 (E_RNA) where: Base-Base interactions energy: -106.236 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.273 local terms energy: -56.166535 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -246.464626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.464626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.689605 (E_RNA) where: Base-Base interactions energy: -161.488 where: short stacking energy: -72.119 Base-Backbone interact. energy: -0.022 local terms energy: -85.179392 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -242.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.252949 (E_RNA) where: Base-Base interactions energy: -167.201 where: short stacking energy: -69.153 Base-Backbone interact. energy: -1.060 local terms energy: -73.990968 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -236.910839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.910839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621292 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.145 local terms energy: -80.325033 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -226.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.054339 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.403 local terms energy: -68.917807 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -227.872550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.872550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.877176 (E_RNA) where: Base-Base interactions energy: -152.423 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.762 local terms energy: -74.692120 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -180.277783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.277783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.563965 (E_RNA) where: Base-Base interactions energy: -110.125 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.020 local terms energy: -70.419223 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -225.291538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.594374 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -71.518 Base-Backbone interact. energy: -0.017 local terms energy: -71.790469 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -176.147760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.147760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.165664 (E_RNA) where: Base-Base interactions energy: -109.847 where: short stacking energy: -39.599 Base-Backbone interact. energy: -0.042 local terms energy: -66.276573 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -153.786714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.786714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.848485 (E_RNA) where: Base-Base interactions energy: -95.698 where: short stacking energy: -35.731 Base-Backbone interact. energy: 0.556 local terms energy: -58.706107 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -157.574029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.574029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.598872 (E_RNA) where: Base-Base interactions energy: -103.661 where: short stacking energy: -42.469 Base-Backbone interact. energy: -0.908 local terms energy: -53.029258 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -238.837499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.837499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.893199 (E_RNA) where: Base-Base interactions energy: -155.392 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.067 local terms energy: -83.434318 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -243.566860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.614905 (E_RNA) where: Base-Base interactions energy: -154.621 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.410 local terms energy: -88.583442 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -237.839330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.839330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839330 (E_RNA) where: Base-Base interactions energy: -164.392 where: short stacking energy: -68.610 Base-Backbone interact. energy: 0.192 local terms energy: -73.639702 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -228.493757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.493757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657191 (E_RNA) where: Base-Base interactions energy: -145.464 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.420 local terms energy: -82.774074 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -210.519479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.519479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.722208 (E_RNA) where: Base-Base interactions energy: -137.313 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.511 local terms energy: -72.897896 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -200.513539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.513539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.730561 (E_RNA) where: Base-Base interactions energy: -127.564 where: short stacking energy: -61.266 Base-Backbone interact. energy: -0.043 local terms energy: -73.123700 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -199.929344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.929344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010821 (E_RNA) where: Base-Base interactions energy: -126.770 where: short stacking energy: -61.257 Base-Backbone interact. energy: 0.897 local terms energy: -74.137386 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -174.357626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.357626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.591752 (E_RNA) where: Base-Base interactions energy: -118.148 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.514 local terms energy: -55.929015 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -2.337 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -167.346077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.346077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.468502 (E_RNA) where: Base-Base interactions energy: -105.368 where: short stacking energy: -43.291 Base-Backbone interact. energy: 0.423 local terms energy: -62.524193 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -148.317779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.317779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.693496 (E_RNA) where: Base-Base interactions energy: -92.911 where: short stacking energy: -35.260 Base-Backbone interact. energy: 2.002 local terms energy: -57.783963 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -223.512424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.512424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.018324 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.103 local terms energy: -73.982720 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -243.181027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.181027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.285769 (E_RNA) where: Base-Base interactions energy: -163.249 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.047 local terms energy: -79.989750 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -230.596316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.762368 (E_RNA) where: Base-Base interactions energy: -154.602 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.000 local terms energy: -76.160348 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -215.189224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.189224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205303 (E_RNA) where: Base-Base interactions energy: -135.370 where: short stacking energy: -65.226 Base-Backbone interact. energy: 0.005 local terms energy: -79.840915 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -224.868325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.868325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.519818 (E_RNA) where: Base-Base interactions energy: -155.209 where: short stacking energy: -68.488 Base-Backbone interact. energy: 0.641 local terms energy: -70.951273 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -21.478 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: 345 Temperature: 1.150000 Total energy: -204.975429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.975429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.083145 (E_RNA) where: Base-Base interactions energy: -130.291 where: short stacking energy: -62.712 Base-Backbone interact. energy: -0.001 local terms energy: -74.790934 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -193.533912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.533912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.776111 (E_RNA) where: Base-Base interactions energy: -129.350 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.205 local terms energy: -64.220714 where: bonds (distance) C4'-P energy: -4.628 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -176.495234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.495234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.594423 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.134 local terms energy: -65.870044 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -173.804260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.804260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.863653 (E_RNA) where: Base-Base interactions energy: -109.454 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.213 local terms energy: -64.196380 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -142.197728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.197728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409081 (E_RNA) where: Base-Base interactions energy: -86.768 where: short stacking energy: -45.853 Base-Backbone interact. energy: -0.062 local terms energy: -55.578943 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -250.790473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.790473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.012693 (E_RNA) where: Base-Base interactions energy: -162.969 where: short stacking energy: -76.356 Base-Backbone interact. energy: -2.611 local terms energy: -85.432698 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -232.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.367255 (E_RNA) where: Base-Base interactions energy: -159.472 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.371 local terms energy: -72.524132 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -213.836816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911500 (E_RNA) where: Base-Base interactions energy: -137.129 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.116 local terms energy: -76.666793 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -230.730214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.730214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.078772 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.239 local terms energy: -73.416424 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -9.476 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -208.092568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384162 (E_RNA) where: Base-Base interactions energy: -138.141 where: short stacking energy: -63.255 Base-Backbone interact. energy: 1.702 local terms energy: -71.945241 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -205.164902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.164902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.278012 (E_RNA) where: Base-Base interactions energy: -132.008 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.353 local terms energy: -72.917031 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -191.298660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.298660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.771120 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -57.116 Base-Backbone interact. energy: 0.989 local terms energy: -61.692440 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -8.675 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -168.017992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.017992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.266651 (E_RNA) where: Base-Base interactions energy: -106.754 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.050 local terms energy: -61.462723 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -152.888559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.888559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.957230 (E_RNA) where: Base-Base interactions energy: -90.522 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.076 local terms energy: -62.358877 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -157.226772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.226772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.230558 (E_RNA) where: Base-Base interactions energy: -97.005 where: short stacking energy: -44.300 Base-Backbone interact. energy: -0.833 local terms energy: -59.391769 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -239.383540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.383540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.651630 (E_RNA) where: Base-Base interactions energy: -157.187 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.063 local terms energy: -82.401322 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -237.087829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.087829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.251984 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.017 local terms energy: -84.736887 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -209.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797313 (E_RNA) where: Base-Base interactions energy: -140.362 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.007 local terms energy: -69.428430 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -220.091199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.091199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.275758 (E_RNA) where: Base-Base interactions energy: -150.510 where: short stacking energy: -61.391 Base-Backbone interact. energy: -0.529 local terms energy: -69.235853 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -199.509961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.509961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.528111 (E_RNA) where: Base-Base interactions energy: -133.816 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.738 local terms energy: -64.973282 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -214.930753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.930753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.021319 (E_RNA) where: Base-Base interactions energy: -142.312 where: short stacking energy: -60.501 Base-Backbone interact. energy: -1.472 local terms energy: -71.237055 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -7.926 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -201.057910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.057910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.057910 (E_RNA) where: Base-Base interactions energy: -129.774 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.643 local terms energy: -70.641049 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -160.004316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.046252 (E_RNA) where: Base-Base interactions energy: -99.653 where: short stacking energy: -41.659 Base-Backbone interact. energy: -0.071 local terms energy: -60.322545 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -162.497159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.497159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.589427 (E_RNA) where: Base-Base interactions energy: -90.457 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.466 local terms energy: -71.667018 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -155.212057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.212057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.380598 (E_RNA) where: Base-Base interactions energy: -95.913 where: short stacking energy: -43.166 Base-Backbone interact. energy: -0.046 local terms energy: -59.420999 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -247.820955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.820955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191243 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.574 local terms energy: -87.606234 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -242.550982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.550982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.579337 (E_RNA) where: Base-Base interactions energy: -161.202 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.655 local terms energy: -80.722034 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -239.617176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.617176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.111398 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -75.586 Base-Backbone interact. energy: -0.445 local terms energy: -74.716485 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -206.332689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.366644 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.488 local terms energy: -74.433560 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -194.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.441260 (E_RNA) where: Base-Base interactions energy: -126.868 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.600 local terms energy: -66.973789 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -202.596641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.596641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.738986 (E_RNA) where: Base-Base interactions energy: -136.206 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.241 local terms energy: -66.291879 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -192.687437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.687437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.027813 (E_RNA) where: Base-Base interactions energy: -126.670 where: short stacking energy: -57.633 Base-Backbone interact. energy: 0.987 local terms energy: -67.344476 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -171.037574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.037574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.037574 (E_RNA) where: Base-Base interactions energy: -102.908 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.278 local terms energy: -67.851805 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -163.189975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.189975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.342790 (E_RNA) where: Base-Base interactions energy: -109.651 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.583 local terms energy: -53.108900 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -168.763040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.763040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.848513 (E_RNA) where: Base-Base interactions energy: -109.805 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.484 local terms energy: -58.559080 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -7.893 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -247.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.634122 (E_RNA) where: Base-Base interactions energy: -165.765 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.660 local terms energy: -81.208485 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -231.456581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.600993 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.368 local terms energy: -77.503885 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -234.882050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.882050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.437739 (E_RNA) where: Base-Base interactions energy: -151.996 where: short stacking energy: -67.062 Base-Backbone interact. energy: -0.260 local terms energy: -83.181935 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -204.205104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.205104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.205104 (E_RNA) where: Base-Base interactions energy: -124.319 where: short stacking energy: -64.338 Base-Backbone interact. energy: -1.158 local terms energy: -78.728511 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -192.456553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.456553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.612931 (E_RNA) where: Base-Base interactions energy: -123.544 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.909 local terms energy: -68.159390 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -2.705 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -205.053892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.053892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.261577 (E_RNA) where: Base-Base interactions energy: -133.222 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.784 local terms energy: -71.255515 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -174.269893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.269893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.315439 (E_RNA) where: Base-Base interactions energy: -117.262 where: short stacking energy: -50.705 Base-Backbone interact. energy: -0.609 local terms energy: -56.444596 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -176.517131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.517131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.630643 (E_RNA) where: Base-Base interactions energy: -113.611 where: short stacking energy: -50.497 Base-Backbone interact. energy: 0.213 local terms energy: -63.232828 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -162.118394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.118394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.174719 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -51.505 Base-Backbone interact. energy: -0.600 local terms energy: -62.684123 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -174.331766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.331766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.824977 (E_RNA) where: Base-Base interactions energy: -125.147 where: short stacking energy: -63.875 Base-Backbone interact. energy: 0.001 local terms energy: -49.679606 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -1.253 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -241.551018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.551018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.887873 (E_RNA) where: Base-Base interactions energy: -168.516 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.099 local terms energy: -73.273449 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -242.106725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.106725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.486092 (E_RNA) where: Base-Base interactions energy: -158.353 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.054 local terms energy: -84.078470 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -219.592414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.592414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.625822 (E_RNA) where: Base-Base interactions energy: -143.142 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.025 local terms energy: -76.459006 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -223.212901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.212901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.293028 (E_RNA) where: Base-Base interactions energy: -156.875 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.536 local terms energy: -65.881896 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -213.472906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.472906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777936 (E_RNA) where: Base-Base interactions energy: -143.307 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.767 local terms energy: -69.704248 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -177.921663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.921663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.056459 (E_RNA) where: Base-Base interactions energy: -118.903 where: short stacking energy: -56.854 Base-Backbone interact. energy: -0.532 local terms energy: -58.621199 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -190.992478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.992478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.111979 (E_RNA) where: Base-Base interactions energy: -123.216 where: short stacking energy: -60.921 Base-Backbone interact. energy: -0.033 local terms energy: -67.862648 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -171.771066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.771066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.771066 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.003 local terms energy: -63.457733 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -167.192762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.192762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.192762 (E_RNA) where: Base-Base interactions energy: -101.402 where: short stacking energy: -43.051 Base-Backbone interact. energy: -0.006 local terms energy: -65.784970 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -143.164074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.164074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.235437 (E_RNA) where: Base-Base interactions energy: -88.457 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.231 local terms energy: -54.547683 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -243.353302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.353302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.491657 (E_RNA) where: Base-Base interactions energy: -166.369 where: short stacking energy: -73.410 Base-Backbone interact. energy: -0.045 local terms energy: -77.077577 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -237.130437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.130437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.369708 (E_RNA) where: Base-Base interactions energy: -159.237 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.001 local terms energy: -78.131888 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -236.663554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.928673 (E_RNA) where: Base-Base interactions energy: -159.935 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.095 local terms energy: -76.898853 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -222.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.673477 (E_RNA) where: Base-Base interactions energy: -150.571 where: short stacking energy: -67.970 Base-Backbone interact. energy: -1.749 local terms energy: -70.353761 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -216.218851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.218851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.696708 (E_RNA) where: Base-Base interactions energy: -140.225 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.377 local terms energy: -76.094984 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.296 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -194.956939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.956939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.973804 (E_RNA) where: Base-Base interactions energy: -130.566 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.047 local terms energy: -64.361116 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -201.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.296095 (E_RNA) where: Base-Base interactions energy: -133.238 where: short stacking energy: -63.287 Base-Backbone interact. energy: 0.652 local terms energy: -68.710050 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -174.620627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.620627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.848074 (E_RNA) where: Base-Base interactions energy: -108.692 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.043 local terms energy: -66.112720 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -168.749031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.749031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.753797 (E_RNA) where: Base-Base interactions energy: -107.079 where: short stacking energy: -47.688 Base-Backbone interact. energy: 0.707 local terms energy: -62.381607 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -158.140915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.140915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.664943 (E_RNA) where: Base-Base interactions energy: -99.064 where: short stacking energy: -39.809 Base-Backbone interact. energy: -0.179 local terms energy: -59.421596 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -244.350620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.677893 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.044 local terms energy: -79.241727 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -244.563394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.563394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.601263 (E_RNA) where: Base-Base interactions energy: -164.452 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.384 local terms energy: -79.765514 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -228.874378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.874378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.051115 (E_RNA) where: Base-Base interactions energy: -152.381 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.596 local terms energy: -76.073265 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -232.439494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.439494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581615 (E_RNA) where: Base-Base interactions energy: -159.897 where: short stacking energy: -68.378 Base-Backbone interact. energy: -0.007 local terms energy: -72.677116 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -207.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.997493 (E_RNA) where: Base-Base interactions energy: -131.324 where: short stacking energy: -58.177 Base-Backbone interact. energy: -0.284 local terms energy: -76.389902 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -180.142759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.142759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.224880 (E_RNA) where: Base-Base interactions energy: -116.246 where: short stacking energy: -56.471 Base-Backbone interact. energy: 1.063 local terms energy: -65.041147 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -187.177099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.380865 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -54.641 Base-Backbone interact. energy: -1.542 local terms energy: -63.086169 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -186.532046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.532046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.213047 (E_RNA) where: Base-Base interactions energy: -125.651 where: short stacking energy: -57.750 Base-Backbone interact. energy: 2.437 local terms energy: -63.999646 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -165.948877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.948877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.238675 (E_RNA) where: Base-Base interactions energy: -109.243 where: short stacking energy: -53.280 Base-Backbone interact. energy: -0.129 local terms energy: -56.867113 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -152.221688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.221688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.221688 (E_RNA) where: Base-Base interactions energy: -96.813 where: short stacking energy: -45.929 Base-Backbone interact. energy: -0.044 local terms energy: -55.364390 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -242.139738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.139738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.452689 (E_RNA) where: Base-Base interactions energy: -157.730 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.525 local terms energy: -84.197153 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -236.619065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.619065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.076190 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.314 local terms energy: -81.026585 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -230.700656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.700656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.233999 (E_RNA) where: Base-Base interactions energy: -149.483 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.002 local terms energy: -81.749296 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -234.026168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.274264 (E_RNA) where: Base-Base interactions energy: -153.872 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.673 local terms energy: -79.728927 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -203.828266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.828266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.836890 (E_RNA) where: Base-Base interactions energy: -131.171 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.087 local terms energy: -72.579473 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -208.847174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.847174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129885 (E_RNA) where: Base-Base interactions energy: -136.952 where: short stacking energy: -61.861 Base-Backbone interact. energy: -0.688 local terms energy: -71.490479 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -170.224461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.224461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.471706 (E_RNA) where: Base-Base interactions energy: -102.557 where: short stacking energy: -46.402 Base-Backbone interact. energy: -0.940 local terms energy: -66.975110 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -180.992229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.992229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.992229 (E_RNA) where: Base-Base interactions energy: -128.545 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.080 local terms energy: -52.367455 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -173.532370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.532370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.765197 (E_RNA) where: Base-Base interactions energy: -110.090 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.282 local terms energy: -63.392764 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -168.349158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.349158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.546953 (E_RNA) where: Base-Base interactions energy: -111.077 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.753 local terms energy: -56.716586 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -234.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.698528 (E_RNA) where: Base-Base interactions energy: -157.054 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.655 local terms energy: -76.989034 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -247.426254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.203492 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -73.715 Base-Backbone interact. energy: -1.542 local terms energy: -83.925373 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -243.104291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.104291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.263355 (E_RNA) where: Base-Base interactions energy: -158.046 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.822 local terms energy: -84.395201 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -242.054447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.054447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.242197 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.049 local terms energy: -80.445660 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -218.201428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.201428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.410630 (E_RNA) where: Base-Base interactions energy: -146.342 where: short stacking energy: -55.808 Base-Backbone interact. energy: -0.036 local terms energy: -72.032598 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -193.159922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.159922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.492712 (E_RNA) where: Base-Base interactions energy: -118.913 where: short stacking energy: -59.101 Base-Backbone interact. energy: -0.394 local terms energy: -74.185598 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -184.163667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.163667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.305994 (E_RNA) where: Base-Base interactions energy: -109.817 where: short stacking energy: -54.121 Base-Backbone interact. energy: -1.098 local terms energy: -73.391588 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -164.185364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.185364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.270597 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.376 local terms energy: -69.572928 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -166.728941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.846883 (E_RNA) where: Base-Base interactions energy: -109.062 where: short stacking energy: -50.304 Base-Backbone interact. energy: -0.014 local terms energy: -57.770912 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -141.567013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.567013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.783618 (E_RNA) where: Base-Base interactions energy: -82.598 where: short stacking energy: -36.127 Base-Backbone interact. energy: -1.358 local terms energy: -57.827175 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -238.959193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.004180 (E_RNA) where: Base-Base interactions energy: -161.682 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.080 local terms energy: -77.241722 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -241.867129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.867129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.220452 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.161 local terms energy: -72.654418 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -237.155526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.155526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.250727 (E_RNA) where: Base-Base interactions energy: -155.991 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.835 local terms energy: -80.423862 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -227.208230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.208230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193203 (E_RNA) where: Base-Base interactions energy: -151.207 where: short stacking energy: -66.988 Base-Backbone interact. energy: -0.304 local terms energy: -76.682725 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -221.721519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.721519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.251739 (E_RNA) where: Base-Base interactions energy: -144.143 where: short stacking energy: -71.586 Base-Backbone interact. energy: -0.098 local terms energy: -78.010613 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -171.597367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.597367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.633020 (E_RNA) where: Base-Base interactions energy: -111.884 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.289 local terms energy: -59.460134 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -203.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.601574 (E_RNA) where: Base-Base interactions energy: -135.182 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.194 local terms energy: -68.225603 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -181.177975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.177975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.190493 (E_RNA) where: Base-Base interactions energy: -135.124 where: short stacking energy: -61.282 Base-Backbone interact. energy: 1.720 local terms energy: -47.787017 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -158.875821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.885153 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.145 local terms energy: -54.005636 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -158.233405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.233405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.489987 (E_RNA) where: Base-Base interactions energy: -108.897 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.365 local terms energy: -49.228241 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -248.653783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.653783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226576 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.053 local terms energy: -82.743398 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -21.751 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -238.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.962638 (E_RNA) where: Base-Base interactions energy: -169.288 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.780 local terms energy: -68.894213 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -235.340748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.340748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.514485 (E_RNA) where: Base-Base interactions energy: -151.492 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.377 local terms energy: -83.644708 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -226.614209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.614209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.707064 (E_RNA) where: Base-Base interactions energy: -153.283 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.063 local terms energy: -73.360456 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -214.062863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.062863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.424272 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.003 local terms energy: -65.689399 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -187.944783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.944783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.994243 (E_RNA) where: Base-Base interactions energy: -118.031 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.173 local terms energy: -69.790322 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -190.855248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.855248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884916 (E_RNA) where: Base-Base interactions energy: -124.052 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.681 local terms energy: -66.151984 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -197.805798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.805798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.102790 (E_RNA) where: Base-Base interactions energy: -131.726 where: short stacking energy: -61.334 Base-Backbone interact. energy: -1.902 local terms energy: -64.475234 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -160.560337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.560337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.568157 (E_RNA) where: Base-Base interactions energy: -101.414 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.332 local terms energy: -58.822138 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -152.022934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.022934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.334375 (E_RNA) where: Base-Base interactions energy: -92.931 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.023 local terms energy: -59.379778 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -240.307252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.307252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.685063 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -63.031 Base-Backbone interact. energy: -0.071 local terms energy: -69.705258 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -233.758686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.758686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027575 (E_RNA) where: Base-Base interactions energy: -154.111 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.014 local terms energy: -79.902917 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -238.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.437685 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.001 local terms energy: -81.865520 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -235.423476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.423476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.451570 (E_RNA) where: Base-Base interactions energy: -156.132 where: short stacking energy: -73.792 Base-Backbone interact. energy: -0.001 local terms energy: -79.318604 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -234.672195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.672195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.975180 (E_RNA) where: Base-Base interactions energy: -153.443 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.486 local terms energy: -81.045869 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -191.317774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.323262 (E_RNA) where: Base-Base interactions energy: -119.219 where: short stacking energy: -48.735 Base-Backbone interact. energy: -0.104 local terms energy: -72.000384 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -192.667269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.667269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.084085 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -62.570 Base-Backbone interact. energy: -0.597 local terms energy: -65.254251 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -164.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.723143 (E_RNA) where: Base-Base interactions energy: -103.779 where: short stacking energy: -38.109 Base-Backbone interact. energy: 3.149 local terms energy: -64.093035 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -161.110138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.127856 (E_RNA) where: Base-Base interactions energy: -107.906 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.300 local terms energy: -52.922410 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -8.453 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -163.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.238757 (E_RNA) where: Base-Base interactions energy: -110.748 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.383 local terms energy: -52.107823 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -242.905466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.905466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.180465 (E_RNA) where: Base-Base interactions energy: -163.890 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.037 local terms energy: -79.253129 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -241.802411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.802411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.192860 (E_RNA) where: Base-Base interactions energy: -161.433 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.717 local terms energy: -80.042231 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -239.810349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.810349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.125550 (E_RNA) where: Base-Base interactions energy: -159.107 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.484 local terms energy: -80.534746 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -233.400637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.400637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.546473 (E_RNA) where: Base-Base interactions energy: -156.035 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.003 local terms energy: -77.508270 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -199.291466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.291466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.318024 (E_RNA) where: Base-Base interactions energy: -126.755 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.068 local terms energy: -72.494921 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -217.644645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.644645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.000882 (E_RNA) where: Base-Base interactions energy: -142.114 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.001 local terms energy: -75.885996 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -183.367632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.367632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.430341 (E_RNA) where: Base-Base interactions energy: -109.068 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.512 local terms energy: -73.850306 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -160.022045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.073225 (E_RNA) where: Base-Base interactions energy: -99.429 where: short stacking energy: -47.841 Base-Backbone interact. energy: -0.008 local terms energy: -60.636723 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -173.709140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.709140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.998357 (E_RNA) where: Base-Base interactions energy: -119.388 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.050 local terms energy: -54.560079 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -167.572222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.572222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.038364 (E_RNA) where: Base-Base interactions energy: -109.795 where: short stacking energy: -52.421 Base-Backbone interact. energy: 0.748 local terms energy: -58.991940 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -249.435110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.435110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778858 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.101 local terms energy: -81.404548 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -238.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.393957 (E_RNA) where: Base-Base interactions energy: -155.217 where: short stacking energy: -67.987 Base-Backbone interact. energy: -0.725 local terms energy: -82.451994 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -220.655482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.655482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.784258 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.368 local terms energy: -72.144257 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -209.248378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.248378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.773610 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.741 local terms energy: -71.849524 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -218.361750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.361750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.435113 (E_RNA) where: Base-Base interactions energy: -142.987 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.491 local terms energy: -74.957387 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -189.606269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.606269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.663351 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -52.554 Base-Backbone interact. energy: 0.603 local terms energy: -59.115923 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -170.724668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.724668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.745888 (E_RNA) where: Base-Base interactions energy: -103.584 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.058 local terms energy: -67.103055 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -149.727594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.727594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.748249 (E_RNA) where: Base-Base interactions energy: -92.636 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.561 local terms energy: -56.551398 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -170.857260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.857260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.623351 (E_RNA) where: Base-Base interactions energy: -110.807 where: short stacking energy: -53.510 Base-Backbone interact. energy: -0.484 local terms energy: -60.331998 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.766 (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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -155.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.393742 (E_RNA) where: Base-Base interactions energy: -94.401 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.109 local terms energy: -60.883790 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -240.845470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.845470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.077797 (E_RNA) where: Base-Base interactions energy: -163.618 where: short stacking energy: -70.366 Base-Backbone interact. energy: -0.414 local terms energy: -77.044974 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -242.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.330681 (E_RNA) where: Base-Base interactions energy: -162.009 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.462 local terms energy: -79.858990 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -205.549694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.549694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652597 (E_RNA) where: Base-Base interactions energy: -134.159 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.098 local terms energy: -71.395878 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -216.103428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.158165 (E_RNA) where: Base-Base interactions energy: -140.255 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.126 local terms energy: -75.776437 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -202.363928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.363928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.553855 (E_RNA) where: Base-Base interactions energy: -133.514 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.024 local terms energy: -69.016390 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -197.108745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.108745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.222927 (E_RNA) where: Base-Base interactions energy: -126.075 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.223 local terms energy: -70.925869 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -169.658455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.658455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.666800 (E_RNA) where: Base-Base interactions energy: -103.518 where: short stacking energy: -54.413 Base-Backbone interact. energy: -2.211 local terms energy: -63.937482 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -170.459633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.459633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.555862 (E_RNA) where: Base-Base interactions energy: -114.043 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.101 local terms energy: -56.411942 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -165.221424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.221424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.456356 (E_RNA) where: Base-Base interactions energy: -109.117 where: short stacking energy: -42.258 Base-Backbone interact. energy: -0.222 local terms energy: -56.117074 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -157.867191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.867191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.879621 (E_RNA) where: Base-Base interactions energy: -94.760 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.127 local terms energy: -62.992040 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -240.935740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.935740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.998759 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.030 local terms energy: -83.920192 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -229.834308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.834308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.324644 (E_RNA) where: Base-Base interactions energy: -147.921 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.284 local terms energy: -82.119834 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. 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: -214.562216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.562216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.562216 (E_RNA) where: Base-Base interactions energy: -136.112 where: short stacking energy: -65.285 Base-Backbone interact. energy: -0.943 local terms energy: -77.507070 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -235.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.308716 (E_RNA) where: Base-Base interactions energy: -159.318 where: short stacking energy: -70.253 Base-Backbone interact. energy: 0.989 local terms energy: -76.979028 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -231.471948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.471948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.701715 (E_RNA) where: Base-Base interactions energy: -152.731 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.657 local terms energy: -78.314117 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -199.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.019419 (E_RNA) where: Base-Base interactions energy: -125.701 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.006 local terms energy: -74.311978 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -193.843672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.843672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.843672 (E_RNA) where: Base-Base interactions energy: -117.437 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.093 local terms energy: -76.313791 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -166.534930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.534930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.535281 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -43.865 Base-Backbone interact. energy: -0.301 local terms energy: -57.605279 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -164.350775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.350775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.359880 (E_RNA) where: Base-Base interactions energy: -103.483 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.857 local terms energy: -60.019653 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -163.127696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.127696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.193833 (E_RNA) where: Base-Base interactions energy: -98.332 where: short stacking energy: -41.332 Base-Backbone interact. energy: -0.305 local terms energy: -64.556280 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -239.038520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.038520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.817034 (E_RNA) where: Base-Base interactions energy: -159.171 where: short stacking energy: -74.422 Base-Backbone interact. energy: -1.452 local terms energy: -79.194211 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -22.532 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -224.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.886985 (E_RNA) where: Base-Base interactions energy: -147.955 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.773 local terms energy: -76.159749 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -237.723338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.723338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.927351 (E_RNA) where: Base-Base interactions energy: -163.883 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.711 local terms energy: -73.332773 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -217.193805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.193805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.478284 (E_RNA) where: Base-Base interactions energy: -141.826 where: short stacking energy: -69.055 Base-Backbone interact. energy: -0.087 local terms energy: -75.564868 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -222.612651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.612651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.614049 (E_RNA) where: Base-Base interactions energy: -151.145 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.001 local terms energy: -71.468141 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -193.932579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.932579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016436 (E_RNA) where: Base-Base interactions energy: -121.756 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.059 local terms energy: -72.202051 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -193.875586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.875586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.434228 (E_RNA) where: Base-Base interactions energy: -128.792 where: short stacking energy: -57.781 Base-Backbone interact. energy: 1.358 local terms energy: -67.000210 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -190.389833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.389833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.456179 (E_RNA) where: Base-Base interactions energy: -119.964 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.073 local terms energy: -70.419376 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -172.763538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.763538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.768063 (E_RNA) where: Base-Base interactions energy: -112.192 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.134 local terms energy: -60.441540 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -166.973669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.973669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.352720 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.083 local terms energy: -60.508837 where: bonds (distance) C4'-P energy: -8.522 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -248.002477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.002477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343130 (E_RNA) where: Base-Base interactions energy: -162.975 where: short stacking energy: -76.450 Base-Backbone interact. energy: 0.155 local terms energy: -85.523427 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -237.034604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.034604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.227816 (E_RNA) where: Base-Base interactions energy: -153.066 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.080 local terms energy: -84.081783 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -235.716460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.716460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.787335 (E_RNA) where: Base-Base interactions energy: -159.149 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.257 local terms energy: -76.381577 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -191.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.469987 (E_RNA) where: Base-Base interactions energy: -129.109 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.323 local terms energy: -62.037786 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -209.531807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.555648 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.268 local terms energy: -65.843446 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -186.061079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.061079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.329052 (E_RNA) where: Base-Base interactions energy: -116.349 where: short stacking energy: -59.116 Base-Backbone interact. energy: 0.122 local terms energy: -70.101441 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -178.958612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.958612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.145780 (E_RNA) where: Base-Base interactions energy: -118.224 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.141 local terms energy: -60.780903 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -195.172583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.186927 (E_RNA) where: Base-Base interactions energy: -138.599 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.450 local terms energy: -56.137702 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -8.036 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -175.384021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.384021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.476554 (E_RNA) where: Base-Base interactions energy: -113.420 where: short stacking energy: -52.599 Base-Backbone interact. energy: 0.144 local terms energy: -62.200301 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -160.349221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.349221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.530111 (E_RNA) where: Base-Base interactions energy: -103.040 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.009 local terms energy: -57.480768 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -246.530499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.193972 (E_RNA) where: Base-Base interactions energy: -174.853 where: short stacking energy: -68.328 Base-Backbone interact. energy: -0.274 local terms energy: -72.067037 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -238.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.737872 (E_RNA) where: Base-Base interactions energy: -161.297 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.001 local terms energy: -77.439426 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -227.474183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.474183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.731124 (E_RNA) where: Base-Base interactions energy: -156.850 where: short stacking energy: -68.959 Base-Backbone interact. energy: 0.248 local terms energy: -71.128334 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -214.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.541492 (E_RNA) where: Base-Base interactions energy: -134.695 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.007 local terms energy: -79.839742 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -225.646522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.646522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928906 (E_RNA) where: Base-Base interactions energy: -149.437 where: short stacking energy: -63.487 Base-Backbone interact. energy: -0.067 local terms energy: -76.425368 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -186.345847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.345847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.450156 (E_RNA) where: Base-Base interactions energy: -117.025 where: short stacking energy: -57.889 Base-Backbone interact. energy: 0.333 local terms energy: -69.758228 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -204.349584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.349584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367746 (E_RNA) where: Base-Base interactions energy: -131.912 where: short stacking energy: -55.315 Base-Backbone interact. energy: -0.100 local terms energy: -72.356182 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -179.218885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.218885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.333567 (E_RNA) where: Base-Base interactions energy: -114.034 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.008 local terms energy: -65.291054 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -158.218607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.218607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.292907 (E_RNA) where: Base-Base interactions energy: -101.891 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.432 local terms energy: -55.969284 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -9.103 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -154.820987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.820987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.824224 (E_RNA) where: Base-Base interactions energy: -91.453 where: short stacking energy: -41.170 Base-Backbone interact. energy: -0.276 local terms energy: -63.094431 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -246.016650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.016650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.578173 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.047 local terms energy: -82.111380 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -225.831388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.831388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.939966 (E_RNA) where: Base-Base interactions energy: -147.368 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.074 local terms energy: -78.498737 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -211.877105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.877105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.889888 (E_RNA) where: Base-Base interactions energy: -132.341 where: short stacking energy: -69.044 Base-Backbone interact. energy: 0.823 local terms energy: -80.371950 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -234.321554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.321554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.487861 (E_RNA) where: Base-Base interactions energy: -152.460 where: short stacking energy: -70.987 Base-Backbone interact. energy: -0.633 local terms energy: -81.394662 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -218.182877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.387774 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.010 local terms energy: -76.132533 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -212.965818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.965818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.982076 (E_RNA) where: Base-Base interactions energy: -144.470 where: short stacking energy: -65.121 Base-Backbone interact. energy: -0.021 local terms energy: -68.490311 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -8.487 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -182.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.837466 (E_RNA) where: Base-Base interactions energy: -123.953 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.164 local terms energy: -58.721081 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -165.143238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.143238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.287302 (E_RNA) where: Base-Base interactions energy: -103.756 where: short stacking energy: -47.436 Base-Backbone interact. energy: -0.348 local terms energy: -61.182480 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -187.861336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.861336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.330788 (E_RNA) where: Base-Base interactions energy: -123.119 where: short stacking energy: -50.709 Base-Backbone interact. energy: 0.610 local terms energy: -65.821456 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -159.920884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.151877 (E_RNA) where: Base-Base interactions energy: -108.246 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.872 local terms energy: -51.033793 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -7.790 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -244.454091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.454091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.893073 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.041 local terms energy: -79.949441 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -240.362361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.362361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.826852 (E_RNA) where: Base-Base interactions energy: -152.505 where: short stacking energy: -68.507 Base-Backbone interact. energy: -0.555 local terms energy: -87.766779 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -236.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.057130 (E_RNA) where: Base-Base interactions energy: -161.513 where: short stacking energy: -78.362 Base-Backbone interact. energy: 0.642 local terms energy: -76.186595 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -207.444579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.444579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.640255 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -61.086 Base-Backbone interact. energy: -0.145 local terms energy: -64.287339 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -213.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.131968 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.011 local terms energy: -70.818818 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -214.676485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.676485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.796880 (E_RNA) where: Base-Base interactions energy: -143.914 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.591 local terms energy: -70.291440 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -196.366530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.366530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.366530 (E_RNA) where: Base-Base interactions energy: -131.459 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.061 local terms energy: -64.847028 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -179.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.491264 (E_RNA) where: Base-Base interactions energy: -119.422 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.097 local terms energy: -59.972270 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -179.516911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.516911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.527681 (E_RNA) where: Base-Base interactions energy: -119.034 where: short stacking energy: -50.723 Base-Backbone interact. energy: 0.420 local terms energy: -60.914266 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -159.961154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.961154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.079735 (E_RNA) where: Base-Base interactions energy: -102.130 where: short stacking energy: -43.790 Base-Backbone interact. energy: -0.055 local terms energy: -57.895287 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -239.422932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.422932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.682691 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -74.072 Base-Backbone interact. energy: -0.014 local terms energy: -81.521783 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -244.786008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.786008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.846948 (E_RNA) where: Base-Base interactions energy: -160.040 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.465 local terms energy: -84.341816 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -238.574861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.574861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.144116 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.054 local terms energy: -82.213807 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -231.056180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.480957 (E_RNA) where: Base-Base interactions energy: -156.296 where: short stacking energy: -57.035 Base-Backbone interact. energy: -0.355 local terms energy: -74.830371 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.425 (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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -209.933684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.933684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.147370 (E_RNA) where: Base-Base interactions energy: -146.486 where: short stacking energy: -62.751 Base-Backbone interact. energy: 0.242 local terms energy: -63.903397 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -194.037625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.037625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.090515 (E_RNA) where: Base-Base interactions energy: -131.340 where: short stacking energy: -54.504 Base-Backbone interact. energy: 0.322 local terms energy: -63.072737 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -197.377111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.377111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.377111 (E_RNA) where: Base-Base interactions energy: -123.424 where: short stacking energy: -59.798 Base-Backbone interact. energy: 0.447 local terms energy: -74.400617 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -175.021241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.043205 (E_RNA) where: Base-Base interactions energy: -112.269 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.054 local terms energy: -62.720679 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -163.830861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.830861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.026762 (E_RNA) where: Base-Base interactions energy: -113.559 where: short stacking energy: -49.236 Base-Backbone interact. energy: -3.575 local terms energy: -46.893161 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -5.792 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -163.451362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.451362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.478351 (E_RNA) where: Base-Base interactions energy: -108.875 where: short stacking energy: -51.114 Base-Backbone interact. energy: -0.130 local terms energy: -54.473297 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -244.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.657522 (E_RNA) where: Base-Base interactions energy: -159.288 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.109 local terms energy: -85.260702 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -245.832558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.866764 (E_RNA) where: Base-Base interactions energy: -167.713 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.162 local terms energy: -77.992213 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -229.682779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.682779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.762590 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.225 local terms energy: -68.959117 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -206.317791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.317791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.377953 (E_RNA) where: Base-Base interactions energy: -132.342 where: short stacking energy: -65.164 Base-Backbone interact. energy: -1.241 local terms energy: -72.794241 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -221.427163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.427163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.559084 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -55.695 Base-Backbone interact. energy: -0.000 local terms energy: -69.048846 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -177.736816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.736816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.016837 (E_RNA) where: Base-Base interactions energy: -105.297 where: short stacking energy: -47.489 Base-Backbone interact. energy: -1.283 local terms energy: -71.436623 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -181.968887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.968887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.113199 (E_RNA) where: Base-Base interactions energy: -115.795 where: short stacking energy: -49.326 Base-Backbone interact. energy: -2.659 local terms energy: -63.659783 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -164.419698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.419698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.325501 (E_RNA) where: Base-Base interactions energy: -105.727 where: short stacking energy: -44.514 Base-Backbone interact. energy: -0.454 local terms energy: -59.144049 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -156.842769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.842769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.029922 (E_RNA) where: Base-Base interactions energy: -97.361 where: short stacking energy: -48.255 Base-Backbone interact. energy: -0.433 local terms energy: -59.235513 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -152.733284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.733284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.884807 (E_RNA) where: Base-Base interactions energy: -95.170 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.055 local terms energy: -57.659686 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -249.129361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.129361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.452422 (E_RNA) where: Base-Base interactions energy: -160.231 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.042 local terms energy: -89.179196 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -231.309344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.309344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.451737 (E_RNA) where: Base-Base interactions energy: -157.758 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.001 local terms energy: -73.692767 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -222.623982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.680127 (E_RNA) where: Base-Base interactions energy: -141.512 where: short stacking energy: -64.125 Base-Backbone interact. energy: 0.042 local terms energy: -81.209654 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -211.012178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.069535 (E_RNA) where: Base-Base interactions energy: -143.055 where: short stacking energy: -66.060 Base-Backbone interact. energy: 0.362 local terms energy: -68.376489 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -214.107977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.107977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.180535 (E_RNA) where: Base-Base interactions energy: -146.734 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.156 local terms energy: -67.290907 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -182.436635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.436635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.541672 (E_RNA) where: Base-Base interactions energy: -119.497 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.157 local terms energy: -62.888099 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -206.617635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.617635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.671213 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.187 local terms energy: -65.332073 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -172.875485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.891350 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.758 local terms energy: -61.683917 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -166.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.889266 (E_RNA) where: Base-Base interactions energy: -111.061 where: short stacking energy: -47.696 Base-Backbone interact. energy: -0.297 local terms energy: -55.531474 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -162.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.798317 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.369 local terms energy: -62.794813 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -242.198650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.198650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.306000 (E_RNA) where: Base-Base interactions energy: -161.550 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.319 local terms energy: -80.437273 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -235.093152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.093152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.532224 (E_RNA) where: Base-Base interactions energy: -162.846 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.015 local terms energy: -72.670966 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -237.810010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.914192 (E_RNA) where: Base-Base interactions energy: -155.388 where: short stacking energy: -71.453 Base-Backbone interact. energy: -1.404 local terms energy: -81.122329 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -232.162051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.162051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.392487 (E_RNA) where: Base-Base interactions energy: -154.884 where: short stacking energy: -67.555 Base-Backbone interact. energy: -2.741 local terms energy: -74.767399 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -221.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.273318 (E_RNA) where: Base-Base interactions energy: -149.876 where: short stacking energy: -61.223 Base-Backbone interact. energy: -0.172 local terms energy: -72.225126 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.501 (S_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: 370 Temperature: 1.150000 Total energy: -205.138669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.138669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.374862 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.775 local terms energy: -70.528789 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -185.376264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.488163 (E_RNA) where: Base-Base interactions energy: -114.838 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.004 local terms energy: -70.646607 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -166.747623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.747623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.797475 (E_RNA) where: Base-Base interactions energy: -111.615 where: short stacking energy: -48.598 Base-Backbone interact. energy: -0.126 local terms energy: -55.056884 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -163.385439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.385439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.189122 (E_RNA) where: Base-Base interactions energy: -102.988 where: short stacking energy: -52.399 Base-Backbone interact. energy: -0.746 local terms energy: -60.455203 where: bonds (distance) C4'-P energy: -8.125 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -168.439190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.439190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.439190 (E_RNA) where: Base-Base interactions energy: -108.896 where: short stacking energy: -51.326 Base-Backbone interact. energy: 0.053 local terms energy: -59.596678 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -247.286026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.286026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619928 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.696 local terms energy: -88.821656 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -244.856823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.856823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.389901 (E_RNA) where: Base-Base interactions energy: -159.842 where: short stacking energy: -77.622 Base-Backbone interact. energy: 0.195 local terms energy: -85.742894 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -241.754421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.754421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.902243 (E_RNA) where: Base-Base interactions energy: -165.566 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.656 local terms energy: -75.680666 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -222.343058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.343058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.494310 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.059 local terms energy: -78.963474 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -218.181404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.181404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763209 (E_RNA) where: Base-Base interactions energy: -144.793 where: short stacking energy: -64.218 Base-Backbone interact. energy: -0.121 local terms energy: -73.850100 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -211.783616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.876042 (E_RNA) where: Base-Base interactions energy: -141.303 where: short stacking energy: -57.704 Base-Backbone interact. energy: -0.092 local terms energy: -70.481823 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -216.553610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.829555 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.231 local terms energy: -77.884977 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -179.726847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.726847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.216266 (E_RNA) where: Base-Base interactions energy: -127.221 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.201 local terms energy: -52.793946 where: bonds (distance) C4'-P energy: -2.526 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.489 (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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -161.160808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.160808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.561560 (E_RNA) where: Base-Base interactions energy: -109.276 where: short stacking energy: -43.774 Base-Backbone interact. energy: -0.153 local terms energy: -52.132396 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -160.709370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.879535 (E_RNA) where: Base-Base interactions energy: -104.510 where: short stacking energy: -52.309 Base-Backbone interact. energy: -0.122 local terms energy: -56.247220 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -241.264782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.264782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.667757 (E_RNA) where: Base-Base interactions energy: -157.946 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.038 local terms energy: -83.683314 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -232.599140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.599140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916727 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.006 local terms energy: -73.069575 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -234.520107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.520107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098498 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.376 local terms energy: -75.908033 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -238.187680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.187680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496128 (E_RNA) where: Base-Base interactions energy: -158.997 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.006 local terms energy: -79.493349 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -223.351808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.351808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.684863 (E_RNA) where: Base-Base interactions energy: -153.939 where: short stacking energy: -67.608 Base-Backbone interact. energy: 0.245 local terms energy: -69.991603 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -222.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869353 (E_RNA) where: Base-Base interactions energy: -148.245 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.102 local terms energy: -74.523034 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -220.969373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.969373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.002388 (E_RNA) where: Base-Base interactions energy: -150.677 where: short stacking energy: -70.910 Base-Backbone interact. energy: -0.254 local terms energy: -70.071722 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -186.806310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.806310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.951327 (E_RNA) where: Base-Base interactions energy: -116.548 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.017 local terms energy: -70.386176 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -156.339239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.339239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.648327 (E_RNA) where: Base-Base interactions energy: -95.829 where: short stacking energy: -44.501 Base-Backbone interact. energy: -1.312 local terms energy: -59.507724 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -136.460202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.460202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.781076 (E_RNA) where: Base-Base interactions energy: -72.607 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.262 local terms energy: -63.912263 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -233.954958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.462367 (E_RNA) where: Base-Base interactions energy: -153.934 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.217 local terms energy: -80.310847 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.507 (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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -239.385147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.385147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.662796 (E_RNA) where: Base-Base interactions energy: -157.859 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.029 local terms energy: -81.774497 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -234.568745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.568745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.943391 (E_RNA) where: Base-Base interactions energy: -154.010 where: short stacking energy: -70.383 Base-Backbone interact. energy: -0.591 local terms energy: -80.342512 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -226.363892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.363892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.679792 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.227 local terms energy: -71.053160 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -221.921849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.921849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.031689 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.466 local terms energy: -75.370071 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -228.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.306949 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -58.185 Base-Backbone interact. energy: -0.027 local terms energy: -75.394649 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -203.068771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.068771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.909626 (E_RNA) where: Base-Base interactions energy: -138.738 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.816 local terms energy: -64.355564 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -157.299611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.299611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.538063 (E_RNA) where: Base-Base interactions energy: -94.387 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.145 local terms energy: -65.006094 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -165.881225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.881225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.952000 (E_RNA) where: Base-Base interactions energy: -109.277 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.518 local terms energy: -56.157476 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -7.539 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -149.874295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.874295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.902888 (E_RNA) where: Base-Base interactions energy: -88.634 where: short stacking energy: -41.018 Base-Backbone interact. energy: -0.639 local terms energy: -60.630269 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -242.293484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.293484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.388897 (E_RNA) where: Base-Base interactions energy: -166.318 where: short stacking energy: -81.328 Base-Backbone interact. energy: 0.435 local terms energy: -76.505371 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -246.230398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.230398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.675240 (E_RNA) where: Base-Base interactions energy: -164.669 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.159 local terms energy: -81.847803 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -232.559506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.559506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908169 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -73.800 Base-Backbone interact. energy: -1.072 local terms energy: -71.906885 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -215.363534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.363534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.422005 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.006 local terms energy: -81.059756 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -216.008516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.008516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.473951 (E_RNA) where: Base-Base interactions energy: -139.614 where: short stacking energy: -59.043 Base-Backbone interact. energy: -0.428 local terms energy: -76.432216 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -198.598560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.598560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.749459 (E_RNA) where: Base-Base interactions energy: -128.315 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.005 local terms energy: -70.429123 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -166.712774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.712774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.762723 (E_RNA) where: Base-Base interactions energy: -112.034 where: short stacking energy: -55.703 Base-Backbone interact. energy: -0.363 local terms energy: -54.366278 where: bonds (distance) C4'-P energy: -4.322 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -175.758400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.480971 (E_RNA) where: Base-Base interactions energy: -116.878 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.080 local terms energy: -59.523025 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -9.939 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -158.156210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.156210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.173681 (E_RNA) where: Base-Base interactions energy: -96.544 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.487 local terms energy: -61.142399 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -151.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.184383 (E_RNA) where: Base-Base interactions energy: -90.764 where: short stacking energy: -37.368 Base-Backbone interact. energy: 0.829 local terms energy: -61.248931 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -244.202020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.202020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.627856 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.184 local terms energy: -83.825909 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -236.474756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.474756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.008683 (E_RNA) where: Base-Base interactions energy: -159.969 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.048 local terms energy: -76.991425 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -236.574190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.574190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.699690 (E_RNA) where: Base-Base interactions energy: -160.287 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.971 local terms energy: -75.441657 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -221.016328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.016328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.068161 (E_RNA) where: Base-Base interactions energy: -136.643 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.006 local terms energy: -84.418948 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -205.440395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.440395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.521133 (E_RNA) where: Base-Base interactions energy: -139.898 where: short stacking energy: -66.088 Base-Backbone interact. energy: -1.289 local terms energy: -64.334465 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -180.768590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.768590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.768590 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -55.638 Base-Backbone interact. energy: 1.306 local terms energy: -65.713016 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -176.617453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.693136 (E_RNA) where: Base-Base interactions energy: -104.505 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.259 local terms energy: -71.928467 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -161.851127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.851127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.927194 (E_RNA) where: Base-Base interactions energy: -105.510 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.790 local terms energy: -55.626461 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -2.526 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -151.825356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.825356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.846545 (E_RNA) where: Base-Base interactions energy: -91.758 where: short stacking energy: -42.364 Base-Backbone interact. energy: -0.296 local terms energy: -59.792651 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -153.205278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.205278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.224813 (E_RNA) where: Base-Base interactions energy: -104.112 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.448 local terms energy: -48.664843 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -244.108770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.108770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.339171 (E_RNA) where: Base-Base interactions energy: -160.532 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.435 local terms energy: -83.371974 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -236.235416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.235416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.712175 (E_RNA) where: Base-Base interactions energy: -155.182 where: short stacking energy: -66.854 Base-Backbone interact. energy: -1.003 local terms energy: -80.526991 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -233.752910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.752910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.056181 (E_RNA) where: Base-Base interactions energy: -163.383 where: short stacking energy: -63.572 Base-Backbone interact. energy: -0.262 local terms energy: -70.410987 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -229.281346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.281346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.623389 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.004 local terms energy: -78.353811 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -195.142645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.142645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.213541 (E_RNA) where: Base-Base interactions energy: -127.754 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.079 local terms energy: -67.380338 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -173.363477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.363477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.553718 (E_RNA) where: Base-Base interactions energy: -106.493 where: short stacking energy: -53.096 Base-Backbone interact. energy: 4.433 local terms energy: -71.493961 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -200.248631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046491 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -58.029 Base-Backbone interact. energy: 0.997 local terms energy: -70.117578 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.798 (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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -176.463560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.463560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.463621 (E_RNA) where: Base-Base interactions energy: -121.838 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.184 local terms energy: -54.441749 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -160.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.355323 (E_RNA) where: Base-Base interactions energy: -95.826 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.418 local terms energy: -64.111563 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -154.215006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.215006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.321490 (E_RNA) where: Base-Base interactions energy: -99.105 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.146 local terms energy: -55.070676 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -242.399405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.844605 (E_RNA) where: Base-Base interactions energy: -162.873 where: short stacking energy: -70.147 Base-Backbone interact. energy: -0.577 local terms energy: -79.395055 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -243.960260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.960260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.230341 (E_RNA) where: Base-Base interactions energy: -163.475 where: short stacking energy: -69.590 Base-Backbone interact. energy: -0.000 local terms energy: -80.755511 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -240.274313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.274313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.668829 (E_RNA) where: Base-Base interactions energy: -158.728 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.018 local terms energy: -81.922740 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.395 (S_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: 377 Temperature: 1.050000 Total energy: -216.781372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.781372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.289525 (E_RNA) where: Base-Base interactions energy: -149.364 where: short stacking energy: -70.319 Base-Backbone interact. energy: -0.500 local terms energy: -67.425218 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.508 (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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -190.339954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.411343 (E_RNA) where: Base-Base interactions energy: -121.398 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.050 local terms energy: -68.963449 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -197.898000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.898000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.495880 (E_RNA) where: Base-Base interactions energy: -130.311 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.017 local terms energy: -68.168599 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -193.147253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.147253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.147253 (E_RNA) where: Base-Base interactions energy: -128.564 where: short stacking energy: -62.423 Base-Backbone interact. energy: 0.408 local terms energy: -64.990956 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -180.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.654555 (E_RNA) where: Base-Base interactions energy: -109.986 where: short stacking energy: -51.093 Base-Backbone interact. energy: -0.740 local terms energy: -69.928628 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -170.050767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.050767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.059677 (E_RNA) where: Base-Base interactions energy: -98.466 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.145 local terms energy: -71.448062 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -153.026419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.026419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.171959 (E_RNA) where: Base-Base interactions energy: -88.797 where: short stacking energy: -42.467 Base-Backbone interact. energy: 1.939 local terms energy: -66.313391 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -246.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.846983 (E_RNA) where: Base-Base interactions energy: -164.169 where: short stacking energy: -70.958 Base-Backbone interact. energy: -0.116 local terms energy: -82.561947 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -241.645452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.645452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.060734 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.400 local terms energy: -78.905759 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -232.367412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.367412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.662633 (E_RNA) where: Base-Base interactions energy: -157.562 where: short stacking energy: -62.771 Base-Backbone interact. energy: -0.267 local terms energy: -74.833928 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -233.352152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.352152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.586106 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.042 local terms energy: -72.507444 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -209.110943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.110943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.436230 (E_RNA) where: Base-Base interactions energy: -134.760 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.562 local terms energy: -74.113871 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -174.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.186570 (E_RNA) where: Base-Base interactions energy: -111.411 where: short stacking energy: -61.555 Base-Backbone interact. energy: 0.603 local terms energy: -63.378041 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -190.420983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.420983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.420983 (E_RNA) where: Base-Base interactions energy: -128.967 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.188 local terms energy: -61.266732 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -1.654 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -158.213273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.213273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.240533 (E_RNA) where: Base-Base interactions energy: -99.401 where: short stacking energy: -51.669 Base-Backbone interact. energy: -0.193 local terms energy: -58.646313 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -170.959307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.959307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.996458 (E_RNA) where: Base-Base interactions energy: -112.017 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.118 local terms energy: -58.861418 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -137.484134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.484134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.597181 (E_RNA) where: Base-Base interactions energy: -79.415 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.107 local terms energy: -58.075112 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -239.466937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.466937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.707800 (E_RNA) where: Base-Base interactions energy: -160.757 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.086 local terms energy: -78.864966 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -241.318378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.318378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.395766 (E_RNA) where: Base-Base interactions energy: -158.783 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.155 local terms energy: -82.457339 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -232.404625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.589951 (E_RNA) where: Base-Base interactions energy: -152.713 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.006 local terms energy: -79.870811 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -214.008812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.008812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.263367 (E_RNA) where: Base-Base interactions energy: -141.928 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.436 local terms energy: -71.898526 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -226.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.519184 (E_RNA) where: Base-Base interactions energy: -148.192 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.388 local terms energy: -77.939760 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -197.802659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.802659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.805140 (E_RNA) where: Base-Base interactions energy: -126.646 where: short stacking energy: -56.793 Base-Backbone interact. energy: -0.162 local terms energy: -70.997306 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -181.588215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.595681 (E_RNA) where: Base-Base interactions energy: -111.586 where: short stacking energy: -49.783 Base-Backbone interact. energy: -0.237 local terms energy: -69.772665 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -186.250089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.302415 (E_RNA) where: Base-Base interactions energy: -119.612 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.127 local terms energy: -66.563942 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -172.857514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.857514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.898426 (E_RNA) where: Base-Base interactions energy: -102.201 where: short stacking energy: -47.268 Base-Backbone interact. energy: 0.033 local terms energy: -70.730166 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -138.185495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.185495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.209602 (E_RNA) where: Base-Base interactions energy: -79.567 where: short stacking energy: -30.752 Base-Backbone interact. energy: -1.035 local terms energy: -57.608034 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -246.116332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.503572 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.074 local terms energy: -87.276976 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -24.217 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -241.743863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.743863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.925001 (E_RNA) where: Base-Base interactions energy: -168.637 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.061 local terms energy: -73.227302 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -240.336269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.336269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.626924 (E_RNA) where: Base-Base interactions energy: -157.111 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.056 local terms energy: -83.459181 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -211.232224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.232224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.260856 (E_RNA) where: Base-Base interactions energy: -132.481 where: short stacking energy: -61.116 Base-Backbone interact. energy: -0.870 local terms energy: -77.909066 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -208.811175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.811175 (E_RNA) where: Base-Base interactions energy: -141.933 where: short stacking energy: -64.146 Base-Backbone interact. energy: -0.002 local terms energy: -66.876220 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -195.600180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.600180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.600180 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -62.173 Base-Backbone interact. energy: -0.344 local terms energy: -63.026163 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -163.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.367105 (E_RNA) where: Base-Base interactions energy: -104.326 where: short stacking energy: -49.740 Base-Backbone interact. energy: -0.253 local terms energy: -58.788110 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -172.982329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.982329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.156143 (E_RNA) where: Base-Base interactions energy: -118.890 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.955 local terms energy: -53.311093 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -143.325231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.325231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.377105 (E_RNA) where: Base-Base interactions energy: -85.889 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.186 local terms energy: -57.301750 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -182.160146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.160146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.203888 (E_RNA) where: Base-Base interactions energy: -118.480 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.007 local terms energy: -63.716667 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -240.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.931918 (E_RNA) where: Base-Base interactions energy: -155.334 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.122 local terms energy: -85.476092 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -236.519683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.519683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.638208 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -66.130 Base-Backbone interact. energy: -1.158 local terms energy: -79.115775 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -236.658036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.658036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.872023 (E_RNA) where: Base-Base interactions energy: -160.260 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.001 local terms energy: -76.611563 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -213.278063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.949699 (E_RNA) where: Base-Base interactions energy: -139.451 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.107 local terms energy: -74.390992 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -203.663751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.663751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.016998 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.129 local terms energy: -71.131748 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -223.102524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.102524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.488998 (E_RNA) where: Base-Base interactions energy: -152.145 where: short stacking energy: -68.514 Base-Backbone interact. energy: -1.176 local terms energy: -70.168834 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -164.131331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.131331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148585 (E_RNA) where: Base-Base interactions energy: -106.419 where: short stacking energy: -42.749 Base-Backbone interact. energy: -0.423 local terms energy: -57.306553 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -182.127514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.127514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.215016 (E_RNA) where: Base-Base interactions energy: -124.262 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.934 local terms energy: -57.019162 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -152.334570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.334570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.454858 (E_RNA) where: Base-Base interactions energy: -91.900 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.405 local terms energy: -60.149113 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -154.346156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.346156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.348057 (E_RNA) where: Base-Base interactions energy: -104.349 where: short stacking energy: -51.769 Base-Backbone interact. energy: -0.002 local terms energy: -49.996815 where: bonds (distance) C4'-P energy: -5.341 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -244.655952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.655952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.655952 (E_RNA) where: Base-Base interactions energy: -167.323 where: short stacking energy: -82.123 Base-Backbone interact. energy: 0.234 local terms energy: -77.566984 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -240.646477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.646477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.692641 (E_RNA) where: Base-Base interactions energy: -159.923 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.222 local terms energy: -80.548206 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -225.120611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.120611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.164731 (E_RNA) where: Base-Base interactions energy: -152.315 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.199 local terms energy: -72.651025 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -230.010190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.081900 (E_RNA) where: Base-Base interactions energy: -154.623 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.288 local terms energy: -75.170292 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -225.574766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.574766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.577856 (E_RNA) where: Base-Base interactions energy: -147.275 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.229 local terms energy: -78.073691 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -191.233690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.233690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.251466 (E_RNA) where: Base-Base interactions energy: -116.792 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.009 local terms energy: -74.450396 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -179.837384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.837384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.862863 (E_RNA) where: Base-Base interactions energy: -115.588 where: short stacking energy: -58.120 Base-Backbone interact. energy: -0.121 local terms energy: -64.154406 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -208.042285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.042285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.058815 (E_RNA) where: Base-Base interactions energy: -143.968 where: short stacking energy: -64.751 Base-Backbone interact. energy: 0.985 local terms energy: -65.076163 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -9.189 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -159.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.235584 (E_RNA) where: Base-Base interactions energy: -95.374 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.844 local terms energy: -64.017212 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -189.404395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.404395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.760002 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -60.332 Base-Backbone interact. energy: -0.102 local terms energy: -65.578733 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -235.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.246420 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.884 local terms energy: -76.649013 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -232.136927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.136927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.225553 (E_RNA) where: Base-Base interactions energy: -159.952 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.002 local terms energy: -72.272423 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -208.827003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.827003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.827003 (E_RNA) where: Base-Base interactions energy: -127.877 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.058 local terms energy: -80.891856 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -221.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.744035 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.380 local terms energy: -71.831542 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -202.855378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.855378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.233215 (E_RNA) where: Base-Base interactions energy: -129.841 where: short stacking energy: -56.205 Base-Backbone interact. energy: -1.750 local terms energy: -71.642776 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -14.608 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -201.759296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.759296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.759296 (E_RNA) where: Base-Base interactions energy: -126.090 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.010 local terms energy: -75.659082 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -183.819622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.892723 (E_RNA) where: Base-Base interactions energy: -115.227 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.483 local terms energy: -68.182980 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -195.789665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.789665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.826045 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -64.049 Base-Backbone interact. energy: 0.014 local terms energy: -61.132320 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -153.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.224509 (E_RNA) where: Base-Base interactions energy: -89.429 where: short stacking energy: -43.798 Base-Backbone interact. energy: 1.993 local terms energy: -65.788282 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -155.175815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.175815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.350410 (E_RNA) where: Base-Base interactions energy: -96.724 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.311 local terms energy: -58.315388 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -253.063007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.063007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389257 (E_RNA) where: Base-Base interactions energy: -172.136 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.105 local terms energy: -81.147863 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -239.318811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.318811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.706828 (E_RNA) where: Base-Base interactions energy: -159.641 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.053 local terms energy: -80.012455 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -236.355157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.355157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.528390 (E_RNA) where: Base-Base interactions energy: -153.014 where: short stacking energy: -65.555 Base-Backbone interact. energy: -1.248 local terms energy: -82.265728 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -212.421262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.421262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466617 (E_RNA) where: Base-Base interactions energy: -131.463 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.120 local terms energy: -80.883897 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -206.519297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.519297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.524601 (E_RNA) where: Base-Base interactions energy: -134.506 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.004 local terms energy: -72.014763 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -202.825132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.825132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.825132 (E_RNA) where: Base-Base interactions energy: -128.439 where: short stacking energy: -65.152 Base-Backbone interact. energy: 0.418 local terms energy: -74.804313 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -200.119397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.119397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.120235 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.138 local terms energy: -72.920146 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -185.772532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.772532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.933461 (E_RNA) where: Base-Base interactions energy: -122.438 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.212 local terms energy: -63.283955 where: bonds (distance) C4'-P energy: -8.081 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -159.630348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.630348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.679056 (E_RNA) where: Base-Base interactions energy: -102.893 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.233 local terms energy: -56.553564 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -147.155579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.155579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.316389 (E_RNA) where: Base-Base interactions energy: -93.365 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.093 local terms energy: -53.859105 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -246.272367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.272367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.736050 (E_RNA) where: Base-Base interactions energy: -165.638 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.043 local terms energy: -81.055192 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.464 (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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -241.717539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.717539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.824542 (E_RNA) where: Base-Base interactions energy: -162.827 where: short stacking energy: -70.696 Base-Backbone interact. energy: -0.456 local terms energy: -78.540741 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -231.449845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.449845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.449845 (E_RNA) where: Base-Base interactions energy: -157.546 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.418 local terms energy: -73.485985 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -215.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.588812 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.055 local terms energy: -73.171502 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -206.710025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.710025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.730260 (E_RNA) where: Base-Base interactions energy: -124.478 where: short stacking energy: -58.427 Base-Backbone interact. energy: -1.380 local terms energy: -80.873059 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -218.402657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.545057 (E_RNA) where: Base-Base interactions energy: -145.323 where: short stacking energy: -62.155 Base-Backbone interact. energy: 0.522 local terms energy: -73.743648 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -10.590 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -191.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.668807 (E_RNA) where: Base-Base interactions energy: -124.200 where: short stacking energy: -54.564 Base-Backbone interact. energy: -0.279 local terms energy: -67.189728 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -9.518 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -168.533653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.533653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.580737 (E_RNA) where: Base-Base interactions energy: -112.115 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.133 local terms energy: -56.332552 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -164.390768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.390768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.525228 (E_RNA) where: Base-Base interactions energy: -108.225 where: short stacking energy: -49.945 Base-Backbone interact. energy: -0.061 local terms energy: -56.239247 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -145.434578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.434578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.434578 (E_RNA) where: Base-Base interactions energy: -89.226 where: short stacking energy: -38.997 Base-Backbone interact. energy: 0.389 local terms energy: -56.597301 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -245.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567305 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.101 local terms energy: -81.783626 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -248.352519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.352519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783652 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -75.778 Base-Backbone interact. energy: -2.654 local terms energy: -75.245177 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -214.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.473649 (E_RNA) where: Base-Base interactions energy: -144.265 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.488 local terms energy: -70.721036 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.527 (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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -209.354067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.354067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.368806 (E_RNA) where: Base-Base interactions energy: -140.501 where: short stacking energy: -69.123 Base-Backbone interact. energy: -0.482 local terms energy: -68.385216 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -207.569689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.569689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.874443 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.438 local terms energy: -65.009471 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -181.841709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.841709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.923001 (E_RNA) where: Base-Base interactions energy: -114.251 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.198 local terms energy: -67.474315 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -162.518586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.518586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.590732 (E_RNA) where: Base-Base interactions energy: -94.304 where: short stacking energy: -41.400 Base-Backbone interact. energy: -0.217 local terms energy: -68.070261 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -189.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.661732 (E_RNA) where: Base-Base interactions energy: -125.410 where: short stacking energy: -53.079 Base-Backbone interact. energy: -0.130 local terms energy: -64.121344 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -159.677509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.811476 (E_RNA) where: Base-Base interactions energy: -100.150 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.191 local terms energy: -59.469683 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -171.304381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.304381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.309542 (E_RNA) where: Base-Base interactions energy: -104.797 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.007 local terms energy: -66.505826 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -241.744875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.744875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.164825 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -72.572 Base-Backbone interact. energy: -0.362 local terms energy: -81.604578 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -242.752816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.752816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.153535 (E_RNA) where: Base-Base interactions energy: -159.366 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.027 local terms energy: -83.760569 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -215.196870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.821511 (E_RNA) where: Base-Base interactions energy: -149.790 where: short stacking energy: -65.809 Base-Backbone interact. energy: -1.413 local terms energy: -64.617727 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.625 (S_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: 387 Temperature: 1.050000 Total energy: -235.145540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.145540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.548493 (E_RNA) where: Base-Base interactions energy: -155.319 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.754 local terms energy: -79.476151 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -203.906884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.906884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.434332 (E_RNA) where: Base-Base interactions energy: -134.835 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.593 local terms energy: -69.006990 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.527 (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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -217.903102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.903102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.159664 (E_RNA) where: Base-Base interactions energy: -144.701 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.403 local terms energy: -73.055828 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -179.901071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.901071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.020304 (E_RNA) where: Base-Base interactions energy: -114.015 where: short stacking energy: -54.259 Base-Backbone interact. energy: -1.010 local terms energy: -64.995310 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -175.790050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.790050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.951600 (E_RNA) where: Base-Base interactions energy: -112.141 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.105 local terms energy: -63.705815 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -161.583834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.583834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.738456 (E_RNA) where: Base-Base interactions energy: -95.447 where: short stacking energy: -48.332 Base-Backbone interact. energy: -0.124 local terms energy: -66.168207 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -164.851450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.851450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.893070 (E_RNA) where: Base-Base interactions energy: -106.069 where: short stacking energy: -46.160 Base-Backbone interact. energy: -0.830 local terms energy: -57.994645 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -234.304643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.304643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.411396 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.369 local terms energy: -85.438887 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -244.350614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.484742 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.048 local terms energy: -83.443711 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -212.194572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.194572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.249246 (E_RNA) where: Base-Base interactions energy: -130.826 where: short stacking energy: -66.908 Base-Backbone interact. energy: -1.365 local terms energy: -80.058617 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -212.831055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.831055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.896126 (E_RNA) where: Base-Base interactions energy: -139.093 where: short stacking energy: -64.635 Base-Backbone interact. energy: 0.156 local terms energy: -73.959275 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -212.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.116742 (E_RNA) where: Base-Base interactions energy: -134.575 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.006 local terms energy: -77.536016 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -209.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.712778 (E_RNA) where: Base-Base interactions energy: -130.634 where: short stacking energy: -56.801 Base-Backbone interact. energy: -0.198 local terms energy: -78.881163 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -190.206410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.206410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.359495 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.421 local terms energy: -66.151980 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -182.507713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.507713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.826397 (E_RNA) where: Base-Base interactions energy: -116.552 where: short stacking energy: -45.116 Base-Backbone interact. energy: -1.497 local terms energy: -64.777281 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -173.263055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.263055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273279 (E_RNA) where: Base-Base interactions energy: -108.362 where: short stacking energy: -48.920 Base-Backbone interact. energy: -1.214 local terms energy: -63.696966 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -150.583535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.583535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.621962 (E_RNA) where: Base-Base interactions energy: -94.587 where: short stacking energy: -46.865 Base-Backbone interact. energy: 1.392 local terms energy: -57.426308 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -237.519498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.519498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.844871 (E_RNA) where: Base-Base interactions energy: -154.385 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.131 local terms energy: -83.329103 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -239.769629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.263634 (E_RNA) where: Base-Base interactions energy: -168.253 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.912 local terms energy: -71.098460 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -234.098304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.274359 (E_RNA) where: Base-Base interactions energy: -157.702 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.054 local terms energy: -76.518267 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -241.694879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.694879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.818396 (E_RNA) where: Base-Base interactions energy: -158.412 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.137 local terms energy: -83.268970 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -208.766470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.766470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.766470 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -63.482 Base-Backbone interact. energy: -0.577 local terms energy: -72.540003 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -195.699684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.699684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.745215 (E_RNA) where: Base-Base interactions energy: -128.153 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.061 local terms energy: -67.531241 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -198.266465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.266465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.266465 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.015 local terms energy: -62.543760 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -177.397943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.397943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.445913 (E_RNA) where: Base-Base interactions energy: -119.194 where: short stacking energy: -58.940 Base-Backbone interact. energy: -0.212 local terms energy: -58.040094 where: bonds (distance) C4'-P energy: -7.659 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -154.572627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.572627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.604433 (E_RNA) where: Base-Base interactions energy: -96.022 where: short stacking energy: -36.796 Base-Backbone interact. energy: 0.345 local terms energy: -58.927165 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -155.881449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.881449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.908269 (E_RNA) where: Base-Base interactions energy: -93.760 where: short stacking energy: -46.453 Base-Backbone interact. energy: -0.006 local terms energy: -62.142553 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -250.109762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.109762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.331084 (E_RNA) where: Base-Base interactions energy: -171.348 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.182 local terms energy: -78.800535 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -233.169357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.169357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461253 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -70.416 Base-Backbone interact. energy: -0.102 local terms energy: -80.657285 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -231.408777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.408777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810784 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.025 local terms energy: -77.852494 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -17.063 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -227.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.974594 (E_RNA) where: Base-Base interactions energy: -149.988 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.104 local terms energy: -77.882841 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -208.421615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.421615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.463619 (E_RNA) where: Base-Base interactions energy: -136.004 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.280 local terms energy: -72.179812 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -208.021578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.021578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.060548 (E_RNA) where: Base-Base interactions energy: -127.488 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.321 local terms energy: -80.252281 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -169.052152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.052152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.130442 (E_RNA) where: Base-Base interactions energy: -101.774 where: short stacking energy: -40.707 Base-Backbone interact. energy: -0.559 local terms energy: -66.798177 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -188.999050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.999050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.181325 (E_RNA) where: Base-Base interactions energy: -127.311 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.141 local terms energy: -61.729718 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -7.853 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -153.206442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.206442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.416815 (E_RNA) where: Base-Base interactions energy: -96.812 where: short stacking energy: -50.588 Base-Backbone interact. energy: 0.598 local terms energy: -57.203193 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -158.803140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.803140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.957099 (E_RNA) where: Base-Base interactions energy: -96.883 where: short stacking energy: -38.831 Base-Backbone interact. energy: 0.906 local terms energy: -62.979817 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -244.378811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.535576 (E_RNA) where: Base-Base interactions energy: -163.035 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.473 local terms energy: -81.027709 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -227.604322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.110155 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.987 local terms energy: -76.641604 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -237.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365484 (E_RNA) where: Base-Base interactions energy: -158.594 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.706 local terms energy: -78.065676 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -204.108675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.108675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.589404 (E_RNA) where: Base-Base interactions energy: -138.932 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.053 local terms energy: -65.604594 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.481 (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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -191.802601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.802601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.838500 (E_RNA) where: Base-Base interactions energy: -120.125 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.164 local terms energy: -71.549092 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -202.037655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.037655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.037655 (E_RNA) where: Base-Base interactions energy: -132.465 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.007 local terms energy: -69.565586 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -169.316458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.316458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.587344 (E_RNA) where: Base-Base interactions energy: -105.753 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.093 local terms energy: -63.741388 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -163.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.677210 (E_RNA) where: Base-Base interactions energy: -101.076 where: short stacking energy: -42.980 Base-Backbone interact. energy: -0.109 local terms energy: -62.492157 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -171.664616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.664616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.664616 (E_RNA) where: Base-Base interactions energy: -119.948 where: short stacking energy: -55.965 Base-Backbone interact. energy: -0.115 local terms energy: -51.602178 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -3.979 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -161.176148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.408832 (E_RNA) where: Base-Base interactions energy: -100.988 where: short stacking energy: -48.344 Base-Backbone interact. energy: -0.005 local terms energy: -60.415661 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -246.743037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.743037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.890775 (E_RNA) where: Base-Base interactions energy: -164.415 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.211 local terms energy: -82.265138 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -239.641089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.641089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889244 (E_RNA) where: Base-Base interactions energy: -153.127 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.902 local terms energy: -85.860828 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -239.999106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.999106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.175792 (E_RNA) where: Base-Base interactions energy: -160.762 where: short stacking energy: -71.524 Base-Backbone interact. energy: -0.027 local terms energy: -79.386965 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -209.097114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.097114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198042 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.005 local terms energy: -75.216585 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -198.943866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.943866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.953141 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.384 local terms energy: -69.541613 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -217.059781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511873 (E_RNA) where: Base-Base interactions energy: -145.880 where: short stacking energy: -57.492 Base-Backbone interact. energy: 0.049 local terms energy: -71.680763 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -167.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.794406 (E_RNA) where: Base-Base interactions energy: -107.361 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.152 local terms energy: -60.281153 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -164.051927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.051927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.305044 (E_RNA) where: Base-Base interactions energy: -106.998 where: short stacking energy: -41.966 Base-Backbone interact. energy: -0.491 local terms energy: -56.815251 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -162.809836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.809836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.824497 (E_RNA) where: Base-Base interactions energy: -104.242 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.299 local terms energy: -58.284090 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -161.607553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.669458 (E_RNA) where: Base-Base interactions energy: -95.828 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.432 local terms energy: -65.409641 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -242.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.189415 (E_RNA) where: Base-Base interactions energy: -162.080 where: short stacking energy: -73.397 Base-Backbone interact. energy: -0.625 local terms energy: -80.484879 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -232.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.246226 (E_RNA) where: Base-Base interactions energy: -154.007 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.030 local terms energy: -79.209218 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -222.619689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.619689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.694864 (E_RNA) where: Base-Base interactions energy: -139.322 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.170 local terms energy: -83.203176 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -202.934906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.934906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.944074 (E_RNA) where: Base-Base interactions energy: -138.565 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.168 local terms energy: -64.211294 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -209.479726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.479726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.701479 (E_RNA) where: Base-Base interactions energy: -139.767 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.343 local terms energy: -69.591847 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -218.714563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.714563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.064533 (E_RNA) where: Base-Base interactions energy: -139.233 where: short stacking energy: -60.222 Base-Backbone interact. energy: -1.272 local terms energy: -78.559193 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -162.973804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.973804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.015418 (E_RNA) where: Base-Base interactions energy: -100.797 where: short stacking energy: -45.126 Base-Backbone interact. energy: -0.124 local terms energy: -62.093918 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -165.529387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.529387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.970012 (E_RNA) where: Base-Base interactions energy: -99.227 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.190 local terms energy: -66.553431 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -8.708 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -168.815613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.815613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.869995 (E_RNA) where: Base-Base interactions energy: -111.255 where: short stacking energy: -43.149 Base-Backbone interact. energy: 0.651 local terms energy: -58.265957 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -154.847272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.847272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.888971 (E_RNA) where: Base-Base interactions energy: -105.724 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.895 local terms energy: -48.269645 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.628 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -243.680855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.680855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.816607 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.386 local terms energy: -85.014466 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -222.814166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.814166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.981517 (E_RNA) where: Base-Base interactions energy: -142.086 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.177 local terms energy: -80.718586 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -215.173415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.173415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636820 (E_RNA) where: Base-Base interactions energy: -142.982 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.052 local terms energy: -72.603056 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -223.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.000026 (E_RNA) where: Base-Base interactions energy: -161.563 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.032 local terms energy: -62.405156 where: bonds (distance) C4'-P energy: -6.020 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -222.388419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.388419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.789886 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -63.552 Base-Backbone interact. energy: -0.006 local terms energy: -74.169834 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -200.859895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.859895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.156616 (E_RNA) where: Base-Base interactions energy: -131.952 where: short stacking energy: -59.779 Base-Backbone interact. energy: 0.046 local terms energy: -69.250644 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -168.452308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.452308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.504042 (E_RNA) where: Base-Base interactions energy: -110.362 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.033 local terms energy: -58.109760 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -9.163 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -176.096367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.096367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.128771 (E_RNA) where: Base-Base interactions energy: -107.605 where: short stacking energy: -50.650 Base-Backbone interact. energy: -0.080 local terms energy: -68.443314 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -193.183132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.183132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.908120 (E_RNA) where: Base-Base interactions energy: -124.289 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.168 local terms energy: -69.451373 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -17.121 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -168.986137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.986137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.182120 (E_RNA) where: Base-Base interactions energy: -105.660 where: short stacking energy: -42.936 Base-Backbone interact. energy: 0.597 local terms energy: -64.119548 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -227.115020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.130821 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -65.770 Base-Backbone interact. energy: 0.345 local terms energy: -79.540294 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -223.762771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.762771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.330291 (E_RNA) where: Base-Base interactions energy: -150.023 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.742 local terms energy: -73.565623 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.568 (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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -225.085571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.085571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.101034 (E_RNA) where: Base-Base interactions energy: -157.014 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.005 local terms energy: -68.082269 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -225.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.584872 (E_RNA) where: Base-Base interactions energy: -156.686 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.282 local terms energy: -68.617041 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -211.678331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.678331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897289 (E_RNA) where: Base-Base interactions energy: -142.856 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.059 local terms energy: -68.981441 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -162.626217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.626217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.760474 (E_RNA) where: Base-Base interactions energy: -95.521 where: short stacking energy: -49.362 Base-Backbone interact. energy: 0.669 local terms energy: -67.907925 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -181.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.485572 (E_RNA) where: Base-Base interactions energy: -119.676 where: short stacking energy: -53.655 Base-Backbone interact. energy: 0.226 local terms energy: -62.035250 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -182.134050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.134050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.139475 (E_RNA) where: Base-Base interactions energy: -111.017 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.098 local terms energy: -71.024530 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -166.434464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.483630 (E_RNA) where: Base-Base interactions energy: -104.579 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.126 local terms energy: -61.779326 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -155.567105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.806927 (E_RNA) where: Base-Base interactions energy: -102.920 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.307 local terms energy: -52.579751 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -9.480 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -237.460188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.460188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.702466 (E_RNA) where: Base-Base interactions energy: -158.493 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.322 local terms energy: -78.887135 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -242.085056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.085056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.224359 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.082 local terms energy: -84.117841 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -231.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.217852 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.076 local terms energy: -80.411015 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -193.841784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.841784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.877143 (E_RNA) where: Base-Base interactions energy: -124.679 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.295 local terms energy: -68.902955 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -224.188815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.188815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.252439 (E_RNA) where: Base-Base interactions energy: -148.968 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.422 local terms energy: -74.863328 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -167.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.636244 (E_RNA) where: Base-Base interactions energy: -98.089 where: short stacking energy: -49.596 Base-Backbone interact. energy: 2.521 local terms energy: -72.067645 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -190.524924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.524924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.600731 (E_RNA) where: Base-Base interactions energy: -122.487 where: short stacking energy: -53.439 Base-Backbone interact. energy: -0.512 local terms energy: -67.602029 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -186.221770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.221770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.466100 (E_RNA) where: Base-Base interactions energy: -131.011 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.100 local terms energy: -55.354578 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -2.226 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -151.187563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.187563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.217200 (E_RNA) where: Base-Base interactions energy: -93.401 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.177 local terms energy: -57.639184 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -155.357093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.357093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.649064 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.072 local terms energy: -53.754673 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -248.472812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.472812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.992897 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.075 local terms energy: -82.887249 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -230.866930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.866930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.335311 (E_RNA) where: Base-Base interactions energy: -158.662 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.650 local terms energy: -72.023454 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -246.088444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.088444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249398 (E_RNA) where: Base-Base interactions energy: -162.783 where: short stacking energy: -69.969 Base-Backbone interact. energy: -0.203 local terms energy: -83.262813 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -223.286773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.286773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439446 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.132 local terms energy: -68.673666 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -206.916962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.916962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042372 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.001 local terms energy: -75.693117 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -203.323277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.381404 (E_RNA) where: Base-Base interactions energy: -137.201 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.020 local terms energy: -66.160143 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -165.482807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.482807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.576899 (E_RNA) where: Base-Base interactions energy: -101.999 where: short stacking energy: -55.562 Base-Backbone interact. energy: -0.601 local terms energy: -62.976378 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -193.957699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.957699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.248460 (E_RNA) where: Base-Base interactions energy: -126.959 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.095 local terms energy: -67.194749 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -172.878389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.878389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.122662 (E_RNA) where: Base-Base interactions energy: -113.621 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.777 local terms energy: -58.724739 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -147.813439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.813439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.845353 (E_RNA) where: Base-Base interactions energy: -85.566 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.318 local terms energy: -61.961080 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -10.062 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -241.276012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.276012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.515296 (E_RNA) where: Base-Base interactions energy: -159.261 where: short stacking energy: -69.659 Base-Backbone interact. energy: -0.031 local terms energy: -82.223868 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -243.649858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.649858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169701 (E_RNA) where: Base-Base interactions energy: -160.557 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.010 local terms energy: -83.602705 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.520 (S_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: 398 Temperature: 1.000000 Total energy: -230.208263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.406834 (E_RNA) where: Base-Base interactions energy: -147.126 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.379 local terms energy: -82.902558 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -234.647199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.647199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.096530 (E_RNA) where: Base-Base interactions energy: -156.560 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.066 local terms energy: -78.470603 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -200.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.281870 (E_RNA) where: Base-Base interactions energy: -130.604 where: short stacking energy: -64.604 Base-Backbone interact. energy: -1.621 local terms energy: -68.056669 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -180.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.339633 (E_RNA) where: Base-Base interactions energy: -113.488 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.239 local terms energy: -66.612760 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -193.849330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.873787 (E_RNA) where: Base-Base interactions energy: -125.561 where: short stacking energy: -64.493 Base-Backbone interact. energy: -1.605 local terms energy: -66.707259 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -169.711190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.711190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.816822 (E_RNA) where: Base-Base interactions energy: -112.887 where: short stacking energy: -47.482 Base-Backbone interact. energy: 1.434 local terms energy: -58.363330 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -166.778468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.778468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.307119 (E_RNA) where: Base-Base interactions energy: -112.791 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.074 local terms energy: -54.441930 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -140.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.756180 (E_RNA) where: Base-Base interactions energy: -89.722 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.160 local terms energy: -50.874184 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -246.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.977768 (E_RNA) where: Base-Base interactions energy: -162.626 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.415 local terms energy: -83.936294 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -240.868648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.868648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094322 (E_RNA) where: Base-Base interactions energy: -162.644 where: short stacking energy: -73.390 Base-Backbone interact. energy: -0.634 local terms energy: -77.816563 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -216.556825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.556825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.071375 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.408 local terms energy: -69.924009 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -212.387158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.387158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.474885 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -67.749 Base-Backbone interact. energy: -0.102 local terms energy: -77.070552 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -217.372322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.776886 (E_RNA) where: Base-Base interactions energy: -149.015 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.039 local terms energy: -68.722846 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -193.329473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.329473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.633512 (E_RNA) where: Base-Base interactions energy: -115.584 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.361 local terms energy: -77.689066 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -183.182989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.182989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.345734 (E_RNA) where: Base-Base interactions energy: -103.986 where: short stacking energy: -45.205 Base-Backbone interact. energy: -0.954 local terms energy: -78.405526 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -151.877905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.877905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.946809 (E_RNA) where: Base-Base interactions energy: -99.075 where: short stacking energy: -34.779 Base-Backbone interact. energy: -0.516 local terms energy: -52.355353 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -160.102260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.102260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.128731 (E_RNA) where: Base-Base interactions energy: -99.546 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.240 local terms energy: -60.342716 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -148.605538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.605538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.605538 (E_RNA) where: Base-Base interactions energy: -86.259 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.896 local terms energy: -61.451217 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -248.265385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.265385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.819341 (E_RNA) where: Base-Base interactions energy: -163.175 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.079 local terms energy: -85.565443 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -236.930906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.930906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.331917 (E_RNA) where: Base-Base interactions energy: -161.073 where: short stacking energy: -72.852 Base-Backbone interact. energy: -0.081 local terms energy: -76.177492 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -225.047925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.047925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179782 (E_RNA) where: Base-Base interactions energy: -149.294 where: short stacking energy: -65.861 Base-Backbone interact. energy: -0.079 local terms energy: -75.806900 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -221.552772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.784659 (E_RNA) where: Base-Base interactions energy: -143.318 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.296 local terms energy: -78.169828 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -212.456127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.456127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.859152 (E_RNA) where: Base-Base interactions energy: -141.470 where: short stacking energy: -59.026 Base-Backbone interact. energy: -1.345 local terms energy: -70.043357 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -200.181895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.181895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.457558 (E_RNA) where: Base-Base interactions energy: -133.549 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.007 local terms energy: -66.901794 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -187.034792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.034792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.109091 (E_RNA) where: Base-Base interactions energy: -122.858 where: short stacking energy: -51.189 Base-Backbone interact. energy: -0.151 local terms energy: -64.100044 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -164.557792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.557792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.748878 (E_RNA) where: Base-Base interactions energy: -99.044 where: short stacking energy: -53.387 Base-Backbone interact. energy: 0.274 local terms energy: -65.978574 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -158.463998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.463998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.556686 (E_RNA) where: Base-Base interactions energy: -97.479 where: short stacking energy: -46.082 Base-Backbone interact. energy: -1.369 local terms energy: -59.707958 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -162.456786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.456786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.470593 (E_RNA) where: Base-Base interactions energy: -101.670 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.077 local terms energy: -60.723572 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -241.511597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.511597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.756482 (E_RNA) where: Base-Base interactions energy: -153.339 where: short stacking energy: -76.902 Base-Backbone interact. energy: -1.671 local terms energy: -86.747162 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -237.739412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.739412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.029073 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -71.602 Base-Backbone interact. energy: -1.079 local terms energy: -75.461286 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -237.891337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.891337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.383132 (E_RNA) where: Base-Base interactions energy: -159.318 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.156 local terms energy: -78.908323 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -231.385916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.385916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.756653 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -68.924 Base-Backbone interact. energy: -0.008 local terms energy: -73.175841 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -211.522121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.522121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.808411 (E_RNA) where: Base-Base interactions energy: -140.967 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.810 local terms energy: -70.030867 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -204.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.573270 (E_RNA) where: Base-Base interactions energy: -141.163 where: short stacking energy: -68.888 Base-Backbone interact. energy: -0.524 local terms energy: -62.885723 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -204.194222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.194222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356634 (E_RNA) where: Base-Base interactions energy: -131.415 where: short stacking energy: -56.550 Base-Backbone interact. energy: -1.316 local terms energy: -71.625329 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -159.043770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.043770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.043770 (E_RNA) where: Base-Base interactions energy: -98.722 where: short stacking energy: -50.067 Base-Backbone interact. energy: -0.064 local terms energy: -60.258013 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -172.536924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.536924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.536924 (E_RNA) where: Base-Base interactions energy: -109.893 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.579 local terms energy: -62.064881 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -167.537217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.537217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.573407 (E_RNA) where: Base-Base interactions energy: -100.101 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.087 local terms energy: -67.385580 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -239.104925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.104925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.571484 (E_RNA) where: Base-Base interactions energy: -166.172 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.998 local terms energy: -72.401298 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -237.576914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.576914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.576914 (E_RNA) where: Base-Base interactions energy: -154.096 where: short stacking energy: -66.163 Base-Backbone interact. energy: 0.500 local terms energy: -83.981580 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -228.880504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.880504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177575 (E_RNA) where: Base-Base interactions energy: -148.407 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.685 local terms energy: -80.085742 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -216.081946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.081946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104204 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.022 local terms energy: -76.171991 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -202.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011593 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -58.959 Base-Backbone interact. energy: -1.416 local terms energy: -66.044745 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -200.588319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.886661 (E_RNA) where: Base-Base interactions energy: -132.175 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.097 local terms energy: -68.615021 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -181.976533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.976533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.475495 (E_RNA) where: Base-Base interactions energy: -114.077 where: short stacking energy: -46.474 Base-Backbone interact. energy: -0.043 local terms energy: -68.355555 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -168.524111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.524111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.653051 (E_RNA) where: Base-Base interactions energy: -107.657 where: short stacking energy: -41.607 Base-Backbone interact. energy: 0.041 local terms energy: -61.036840 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -181.088346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.088346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.380929 (E_RNA) where: Base-Base interactions energy: -116.870 where: short stacking energy: -46.406 Base-Backbone interact. energy: -0.998 local terms energy: -63.512245 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -148.543807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.543807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.543807 (E_RNA) where: Base-Base interactions energy: -89.464 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.203 local terms energy: -58.877017 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -244.400697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.400697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.641917 (E_RNA) where: Base-Base interactions energy: -164.255 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.188 local terms energy: -80.198988 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -245.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.576615 (E_RNA) where: Base-Base interactions energy: -170.621 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.774 local terms energy: -74.181668 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -231.708449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.708449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121511 (E_RNA) where: Base-Base interactions energy: -144.315 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.455 local terms energy: -87.351986 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -225.291079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.418419 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -69.637 Base-Backbone interact. energy: -0.342 local terms energy: -74.024635 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -220.812131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.999411 (E_RNA) where: Base-Base interactions energy: -151.441 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.086 local terms energy: -69.472372 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -194.169399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.169399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.297897 (E_RNA) where: Base-Base interactions energy: -133.173 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.022 local terms energy: -61.103101 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -181.156525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.156525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.204287 (E_RNA) where: Base-Base interactions energy: -112.061 where: short stacking energy: -58.244 Base-Backbone interact. energy: -0.174 local terms energy: -68.969195 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -162.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.683485 (E_RNA) where: Base-Base interactions energy: -100.553 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.013 local terms energy: -62.117115 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -176.115707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.115707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.128959 (E_RNA) where: Base-Base interactions energy: -117.785 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.009 local terms energy: -58.335107 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -146.320802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.320802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.474839 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -41.250 Base-Backbone interact. energy: -0.155 local terms energy: -53.131333 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -241.174112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.174112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.369803 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.226 local terms energy: -79.525296 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -233.442502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.442502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.448909 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -69.137 Base-Backbone interact. energy: 0.084 local terms energy: -84.989366 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -23.894 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -229.356793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.557529 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.104 local terms energy: -76.158550 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -227.542257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.542257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.115181 (E_RNA) where: Base-Base interactions energy: -154.212 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.102 local terms energy: -73.800877 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -22.347 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -207.535696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.535696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.818998 (E_RNA) where: Base-Base interactions energy: -139.875 where: short stacking energy: -60.922 Base-Backbone interact. energy: -0.072 local terms energy: -67.872735 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -201.768664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.768664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.060565 (E_RNA) where: Base-Base interactions energy: -121.342 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.003 local terms energy: -80.715374 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -171.593144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.593144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.683243 (E_RNA) where: Base-Base interactions energy: -105.623 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.117 local terms energy: -65.943181 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -193.437390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.437390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.437390 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.612 local terms energy: -66.917600 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -154.418583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.422770 (E_RNA) where: Base-Base interactions energy: -96.434 where: short stacking energy: -39.024 Base-Backbone interact. energy: 0.330 local terms energy: -58.318077 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -151.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.237282 (E_RNA) where: Base-Base interactions energy: -94.952 where: short stacking energy: -48.034 Base-Backbone interact. energy: -0.244 local terms energy: -56.041240 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -247.320879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.320879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.433274 (E_RNA) where: Base-Base interactions energy: -166.761 where: short stacking energy: -78.044 Base-Backbone interact. energy: -1.014 local terms energy: -79.657936 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -237.264468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.264468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.467293 (E_RNA) where: Base-Base interactions energy: -156.638 where: short stacking energy: -74.210 Base-Backbone interact. energy: -1.100 local terms energy: -79.729107 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -230.151908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.151908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.369406 (E_RNA) where: Base-Base interactions energy: -147.744 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.604 local terms energy: -82.020630 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -232.744642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.744642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.081312 (E_RNA) where: Base-Base interactions energy: -160.094 where: short stacking energy: -71.004 Base-Backbone interact. energy: -2.440 local terms energy: -70.546606 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -206.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.409953 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.137 local terms energy: -74.281064 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -197.442167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.442167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.445051 (E_RNA) where: Base-Base interactions energy: -133.580 where: short stacking energy: -65.888 Base-Backbone interact. energy: -0.186 local terms energy: -63.678262 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -175.937582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.937582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.991046 (E_RNA) where: Base-Base interactions energy: -115.184 where: short stacking energy: -51.161 Base-Backbone interact. energy: -0.422 local terms energy: -60.385398 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -177.530865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.530865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.607298 (E_RNA) where: Base-Base interactions energy: -115.133 where: short stacking energy: -47.284 Base-Backbone interact. energy: 1.914 local terms energy: -64.388468 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -155.375774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.375774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.476254 (E_RNA) where: Base-Base interactions energy: -96.778 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.484 local terms energy: -58.214718 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -157.158063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.158063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.267130 (E_RNA) where: Base-Base interactions energy: -101.997 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.125 local terms energy: -55.145068 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -229.004474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.004474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.242967 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.689 local terms energy: -77.335187 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -236.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.980943 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.069 local terms energy: -81.814964 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -230.954344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.220949 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -70.398 Base-Backbone interact. energy: 0.682 local terms energy: -80.187985 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -234.272884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.610804 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.075 local terms energy: -70.790367 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -196.823106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.823106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.179668 (E_RNA) where: Base-Base interactions energy: -132.798 where: short stacking energy: -55.860 Base-Backbone interact. energy: 0.545 local terms energy: -64.926985 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -187.875585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.875585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.129858 (E_RNA) where: Base-Base interactions energy: -114.638 where: short stacking energy: -59.751 Base-Backbone interact. energy: -1.168 local terms energy: -72.323973 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -184.305478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.305478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.521184 (E_RNA) where: Base-Base interactions energy: -114.449 where: short stacking energy: -49.619 Base-Backbone interact. energy: 0.520 local terms energy: -70.592888 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -158.488787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.488787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.560264 (E_RNA) where: Base-Base interactions energy: -119.966 where: short stacking energy: -52.405 Base-Backbone interact. energy: 1.810 local terms energy: -40.404885 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: 2.625 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -153.216426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.211926 (E_RNA) where: Base-Base interactions energy: -96.808 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.185 local terms energy: -57.218478 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -160.961852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.961852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.092997 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.851 local terms energy: -62.612823 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -232.195776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.195776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.213756 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.065 local terms energy: -79.141462 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -234.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.108614 (E_RNA) where: Base-Base interactions energy: -158.782 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.019 local terms energy: -76.307917 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -234.030147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.030147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.061528 (E_RNA) where: Base-Base interactions energy: -154.663 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.056 local terms energy: -79.342753 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -225.182803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406226 (E_RNA) where: Base-Base interactions energy: -149.303 where: short stacking energy: -65.041 Base-Backbone interact. energy: -0.854 local terms energy: -75.249543 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -214.661232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.661232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.733111 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.131 local terms energy: -74.363166 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -187.190440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.190440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.288496 (E_RNA) where: Base-Base interactions energy: -118.803 where: short stacking energy: -56.247 Base-Backbone interact. energy: -0.555 local terms energy: -67.930272 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -193.817320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.817320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.394033 (E_RNA) where: Base-Base interactions energy: -117.711 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.150 local terms energy: -76.533361 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.577 (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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -164.234229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.234229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.298090 (E_RNA) where: Base-Base interactions energy: -104.178 where: short stacking energy: -51.930 Base-Backbone interact. energy: 0.461 local terms energy: -60.581481 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -164.848115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.848115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.907496 (E_RNA) where: Base-Base interactions energy: -105.601 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.353 local terms energy: -58.953547 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -158.986830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.986830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.129101 (E_RNA) where: Base-Base interactions energy: -90.470 where: short stacking energy: -49.891 Base-Backbone interact. energy: -0.026 local terms energy: -68.632800 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -250.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.523090 (E_RNA) where: Base-Base interactions energy: -171.328 where: short stacking energy: -67.124 Base-Backbone interact. energy: -0.467 local terms energy: -78.728334 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -214.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.076680 (E_RNA) where: Base-Base interactions energy: -129.770 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.002 local terms energy: -84.305523 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -227.051553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.051553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266894 (E_RNA) where: Base-Base interactions energy: -143.987 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.832 local terms energy: -82.448808 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -226.215770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.215770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303051 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -67.012 Base-Backbone interact. energy: -2.637 local terms energy: -73.043037 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -207.584086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.584086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.618846 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -59.441 Base-Backbone interact. energy: -0.054 local terms energy: -66.782128 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -187.060413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.373636 (E_RNA) where: Base-Base interactions energy: -124.728 where: short stacking energy: -62.500 Base-Backbone interact. energy: 0.001 local terms energy: -62.647536 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -157.129072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.129072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.267625 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.269 local terms energy: -54.034980 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -185.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.447896 (E_RNA) where: Base-Base interactions energy: -127.966 where: short stacking energy: -51.847 Base-Backbone interact. energy: 0.036 local terms energy: -57.517281 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -159.345705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.345705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.345705 (E_RNA) where: Base-Base interactions energy: -99.764 where: short stacking energy: -42.464 Base-Backbone interact. energy: 0.111 local terms energy: -59.692897 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -165.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.740723 (E_RNA) where: Base-Base interactions energy: -105.519 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.291 local terms energy: -59.930421 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -248.801210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.801210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117739 (E_RNA) where: Base-Base interactions energy: -170.613 where: short stacking energy: -74.958 Base-Backbone interact. energy: -0.027 local terms energy: -78.477076 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -248.058598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.058598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.250412 (E_RNA) where: Base-Base interactions energy: -159.508 where: short stacking energy: -71.217 Base-Backbone interact. energy: -0.626 local terms energy: -88.115979 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -215.668770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.668770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.932840 (E_RNA) where: Base-Base interactions energy: -143.052 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.871 local terms energy: -72.009871 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -212.075744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.075744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.098428 (E_RNA) where: Base-Base interactions energy: -138.479 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.035 local terms energy: -73.584842 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -208.835981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.835981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.184669 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.281 local terms energy: -65.425518 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -169.733139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.733139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.766001 (E_RNA) where: Base-Base interactions energy: -108.724 where: short stacking energy: -46.056 Base-Backbone interact. energy: 2.388 local terms energy: -63.429962 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -179.611313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.611313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.611313 (E_RNA) where: Base-Base interactions energy: -113.420 where: short stacking energy: -44.684 Base-Backbone interact. energy: -1.284 local terms energy: -64.907612 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -165.767936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.767936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815989 (E_RNA) where: Base-Base interactions energy: -99.929 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.179 local terms energy: -65.708223 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -167.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.026138 (E_RNA) where: Base-Base interactions energy: -103.377 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.101 local terms energy: -64.548392 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -167.641860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.641860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.693577 (E_RNA) where: Base-Base interactions energy: -113.675 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.103 local terms energy: -53.914945 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -250.218620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.218620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.597453 (E_RNA) where: Base-Base interactions energy: -165.744 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.320 local terms energy: -84.534247 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -236.248981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.248981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.255142 (E_RNA) where: Base-Base interactions energy: -157.631 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.782 local terms energy: -77.842475 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -216.681413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.681413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.778045 (E_RNA) where: Base-Base interactions energy: -137.815 where: short stacking energy: -62.791 Base-Backbone interact. energy: 0.326 local terms energy: -79.289311 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -223.706748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.706748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042383 (E_RNA) where: Base-Base interactions energy: -147.461 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.007 local terms energy: -76.573622 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -214.865920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.865920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071177 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.677 local terms energy: -75.074976 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -184.369282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.369282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.479660 (E_RNA) where: Base-Base interactions energy: -121.049 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.703 local terms energy: -62.727876 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -178.813560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.813560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.903832 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.704 local terms energy: -68.605804 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -170.432989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.432989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.436473 (E_RNA) where: Base-Base interactions energy: -110.685 where: short stacking energy: -43.996 Base-Backbone interact. energy: 0.020 local terms energy: -59.771590 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -160.994826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.994826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.175546 (E_RNA) where: Base-Base interactions energy: -102.832 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.203 local terms energy: -58.140265 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -151.357739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.418776 (E_RNA) where: Base-Base interactions energy: -99.398 where: short stacking energy: -46.505 Base-Backbone interact. energy: -0.354 local terms energy: -51.666519 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -243.690100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.690100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.825912 (E_RNA) where: Base-Base interactions energy: -160.966 where: short stacking energy: -73.478 Base-Backbone interact. energy: -1.049 local terms energy: -81.810257 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -244.804785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.804785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.185365 (E_RNA) where: Base-Base interactions energy: -155.809 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.336 local terms energy: -89.041030 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -219.481366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.481366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.611950 (E_RNA) where: Base-Base interactions energy: -140.803 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.006 local terms energy: -78.802639 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -228.121489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.121489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.374355 (E_RNA) where: Base-Base interactions energy: -155.018 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.006 local terms energy: -73.350333 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -210.074284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.074284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110470 (E_RNA) where: Base-Base interactions energy: -140.779 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.072 local terms energy: -69.259355 where: bonds (distance) C4'-P energy: -8.375 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -189.250004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.250004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.297557 (E_RNA) where: Base-Base interactions energy: -119.134 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.162 local terms energy: -70.001097 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -202.891675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.891675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.933225 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -63.518 Base-Backbone interact. energy: -1.719 local terms energy: -76.671105 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -176.721190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.721190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.026773 (E_RNA) where: Base-Base interactions energy: -113.213 where: short stacking energy: -53.688 Base-Backbone interact. energy: 0.016 local terms energy: -63.829884 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -174.696176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.696176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.220859 (E_RNA) where: Base-Base interactions energy: -112.045 where: short stacking energy: -50.790 Base-Backbone interact. energy: 1.177 local terms energy: -64.353337 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -157.979821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.979821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.054333 (E_RNA) where: Base-Base interactions energy: -90.097 where: short stacking energy: -35.255 Base-Backbone interact. energy: -1.141 local terms energy: -66.816430 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -242.919416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.919416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.079234 (E_RNA) where: Base-Base interactions energy: -165.494 where: short stacking energy: -63.334 Base-Backbone interact. energy: -0.456 local terms energy: -77.129532 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -237.829901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.829901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.216598 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.164 local terms energy: -71.078675 where: bonds (distance) C4'-P energy: -7.734 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -237.680728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.680728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.784466 (E_RNA) where: Base-Base interactions energy: -160.460 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.575 local terms energy: -76.749021 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -217.845252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.845252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847038 (E_RNA) where: Base-Base interactions energy: -137.530 where: short stacking energy: -74.876 Base-Backbone interact. energy: -3.299 local terms energy: -77.017635 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -207.212219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.212219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.601321 (E_RNA) where: Base-Base interactions energy: -137.924 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.513 local terms energy: -69.164240 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -185.351322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.351322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.514711 (E_RNA) where: Base-Base interactions energy: -114.214 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.089 local terms energy: -71.211621 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -166.555262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.555262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.559414 (E_RNA) where: Base-Base interactions energy: -97.202 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.037 local terms energy: -69.320199 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -195.784966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.784966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.854152 (E_RNA) where: Base-Base interactions energy: -116.586 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.336 local terms energy: -78.932387 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -174.483714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.483714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.500564 (E_RNA) where: Base-Base interactions energy: -117.513 where: short stacking energy: -52.300 Base-Backbone interact. energy: 0.584 local terms energy: -57.570590 where: bonds (distance) C4'-P energy: -8.210 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -155.992794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.992794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.171278 (E_RNA) where: Base-Base interactions energy: -96.663 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.012 local terms energy: -59.496973 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -241.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055688 (E_RNA) where: Base-Base interactions energy: -161.090 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.352 local terms energy: -80.613126 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -237.648954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.648954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.906207 (E_RNA) where: Base-Base interactions energy: -154.873 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.081 local terms energy: -82.951644 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -234.512382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.058619 (E_RNA) where: Base-Base interactions energy: -160.006 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.082 local terms energy: -74.970776 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -224.977246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.977246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.109875 (E_RNA) where: Base-Base interactions energy: -149.556 where: short stacking energy: -62.873 Base-Backbone interact. energy: -0.031 local terms energy: -75.522843 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -8.078 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -224.028069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.658491 (E_RNA) where: Base-Base interactions energy: -145.856 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.071 local terms energy: -78.731256 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -192.175259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.175259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.603316 (E_RNA) where: Base-Base interactions energy: -130.112 where: short stacking energy: -60.101 Base-Backbone interact. energy: -0.021 local terms energy: -62.470568 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -184.355371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.355371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.501905 (E_RNA) where: Base-Base interactions energy: -120.381 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.449 local terms energy: -63.672235 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -184.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.472448 (E_RNA) where: Base-Base interactions energy: -119.293 where: short stacking energy: -44.420 Base-Backbone interact. energy: -0.190 local terms energy: -64.988942 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -191.266864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.266864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.374105 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -57.167 Base-Backbone interact. energy: -0.221 local terms energy: -67.990024 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -151.629086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.629086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.643980 (E_RNA) where: Base-Base interactions energy: -93.092 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.340 local terms energy: -58.211655 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -243.853099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.983073 (E_RNA) where: Base-Base interactions energy: -160.172 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.667 local terms energy: -83.144477 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -232.025545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366792 (E_RNA) where: Base-Base interactions energy: -157.784 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.082 local terms energy: -74.500780 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -217.092231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.092231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.156114 (E_RNA) where: Base-Base interactions energy: -135.786 where: short stacking energy: -68.127 Base-Backbone interact. energy: 0.597 local terms energy: -81.966740 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -221.833672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.246178 (E_RNA) where: Base-Base interactions energy: -149.549 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.037 local terms energy: -72.660767 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -223.497900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.497900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.502608 (E_RNA) where: Base-Base interactions energy: -158.167 where: short stacking energy: -59.407 Base-Backbone interact. energy: 1.471 local terms energy: -66.806656 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -192.768642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.768642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926020 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.012 local terms energy: -69.502253 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -181.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.478179 (E_RNA) where: Base-Base interactions energy: -117.251 where: short stacking energy: -53.050 Base-Backbone interact. energy: 1.655 local terms energy: -65.881646 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -182.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.571700 (E_RNA) where: Base-Base interactions energy: -117.563 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.029 local terms energy: -64.978976 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -156.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.287036 (E_RNA) where: Base-Base interactions energy: -100.043 where: short stacking energy: -53.285 Base-Backbone interact. energy: -0.480 local terms energy: -56.763878 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -169.694198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.694198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.837632 (E_RNA) where: Base-Base interactions energy: -112.652 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.417 local terms energy: -56.768141 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -241.918055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.918055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.225801 (E_RNA) where: Base-Base interactions energy: -161.313 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.003 local terms energy: -80.910117 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -221.969913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282592 (E_RNA) where: Base-Base interactions energy: -137.076 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.000 local terms energy: -85.206664 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -240.369281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.369281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.455390 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.214 local terms energy: -75.976902 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -233.110307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.110307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.430859 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.031 local terms energy: -77.139767 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -194.430075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.430075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.430075 (E_RNA) where: Base-Base interactions energy: -125.192 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.333 local terms energy: -68.904700 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -213.185106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.185106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.343948 (E_RNA) where: Base-Base interactions energy: -148.159 where: short stacking energy: -62.402 Base-Backbone interact. energy: -1.419 local terms energy: -63.765656 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -214.588367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.740678 (E_RNA) where: Base-Base interactions energy: -141.759 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.212 local terms energy: -72.769420 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -171.782756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.782756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.785454 (E_RNA) where: Base-Base interactions energy: -115.057 where: short stacking energy: -48.555 Base-Backbone interact. energy: -0.078 local terms energy: -56.650721 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -188.018205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.067895 (E_RNA) where: Base-Base interactions energy: -119.456 where: short stacking energy: -58.150 Base-Backbone interact. energy: -1.016 local terms energy: -67.595817 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -175.572032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.572032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.693694 (E_RNA) where: Base-Base interactions energy: -102.955 where: short stacking energy: -53.354 Base-Backbone interact. energy: -0.188 local terms energy: -72.550709 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -223.385150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.385150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.609932 (E_RNA) where: Base-Base interactions energy: -146.070 where: short stacking energy: -62.554 Base-Backbone interact. energy: -0.256 local terms energy: -77.283670 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -243.900461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.900461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.319831 (E_RNA) where: Base-Base interactions energy: -167.831 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.584 local terms energy: -75.904847 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -237.062729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.062729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.256602 (E_RNA) where: Base-Base interactions energy: -163.071 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.001 local terms energy: -74.185475 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -9.424 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -235.299319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.299319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.641175 (E_RNA) where: Base-Base interactions energy: -161.523 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.707 local terms energy: -73.411284 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -217.663909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.663909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.104112 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.396 local terms energy: -73.470564 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -182.933058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.933058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.452279 (E_RNA) where: Base-Base interactions energy: -110.512 where: short stacking energy: -54.959 Base-Backbone interact. energy: -0.128 local terms energy: -72.812376 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -170.482245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.482245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.721707 (E_RNA) where: Base-Base interactions energy: -111.748 where: short stacking energy: -40.831 Base-Backbone interact. energy: -1.059 local terms energy: -57.914072 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -191.843266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.843266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.286083 (E_RNA) where: Base-Base interactions energy: -132.883 where: short stacking energy: -58.476 Base-Backbone interact. energy: -0.871 local terms energy: -58.531898 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. 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: -155.959023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.959023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.000979 (E_RNA) where: Base-Base interactions energy: -99.086 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.001 local terms energy: -56.913286 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -163.332939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.332939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.357559 (E_RNA) where: Base-Base interactions energy: -101.228 where: short stacking energy: -48.879 Base-Backbone interact. energy: 0.441 local terms energy: -62.570566 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -221.864588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.864588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.940878 (E_RNA) where: Base-Base interactions energy: -144.334 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.016 local terms energy: -77.590894 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -218.087736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.087736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.246691 (E_RNA) where: Base-Base interactions energy: -142.720 where: short stacking energy: -63.921 Base-Backbone interact. energy: -0.300 local terms energy: -75.225811 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -238.601114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.601114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.503547 (E_RNA) where: Base-Base interactions energy: -157.442 where: short stacking energy: -70.907 Base-Backbone interact. energy: -1.519 local terms energy: -80.542546 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -228.815914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.815914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.076012 (E_RNA) where: Base-Base interactions energy: -158.612 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.019 local terms energy: -70.445294 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -210.457739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.557727 (E_RNA) where: Base-Base interactions energy: -137.900 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.880 local terms energy: -71.777608 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -174.332342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.332342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.750609 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -51.058 Base-Backbone interact. energy: 0.090 local terms energy: -73.114860 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -177.980975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.980975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.980975 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -54.258 Base-Backbone interact. energy: -0.203 local terms energy: -60.119507 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -177.922641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.922641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.951101 (E_RNA) where: Base-Base interactions energy: -114.441 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.003 local terms energy: -63.506963 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -164.177950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.177950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.687153 (E_RNA) where: Base-Base interactions energy: -110.414 where: short stacking energy: -51.950 Base-Backbone interact. energy: 1.547 local terms energy: -55.820232 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -182.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.168428 (E_RNA) where: Base-Base interactions energy: -111.037 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.155 local terms energy: -70.975662 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -242.124167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.124167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.470017 (E_RNA) where: Base-Base interactions energy: -158.222 where: short stacking energy: -76.047 Base-Backbone interact. energy: -0.716 local terms energy: -83.531522 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -223.737297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.737297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.855102 (E_RNA) where: Base-Base interactions energy: -143.793 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.449 local terms energy: -79.613001 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -230.007149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.007149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124953 (E_RNA) where: Base-Base interactions energy: -149.223 where: short stacking energy: -64.583 Base-Backbone interact. energy: -1.974 local terms energy: -78.928128 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -225.938906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990857 (E_RNA) where: Base-Base interactions energy: -153.036 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.511 local terms energy: -72.443588 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -177.329286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.402683 (E_RNA) where: Base-Base interactions energy: -118.724 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.925 local terms energy: -57.753894 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -213.948741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.948741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.775791 (E_RNA) where: Base-Base interactions energy: -138.043 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.055 local terms energy: -76.677940 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -16.730 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -180.891329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.891329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.912363 (E_RNA) where: Base-Base interactions energy: -123.932 where: short stacking energy: -57.762 Base-Backbone interact. energy: 0.314 local terms energy: -57.294110 where: bonds (distance) C4'-P energy: -7.920 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -183.192986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.192986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.192986 (E_RNA) where: Base-Base interactions energy: -112.877 where: short stacking energy: -55.845 Base-Backbone interact. energy: -0.246 local terms energy: -70.070145 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -178.507806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.507806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512056 (E_RNA) where: Base-Base interactions energy: -122.455 where: short stacking energy: -60.989 Base-Backbone interact. energy: 0.078 local terms energy: -56.135357 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -163.543897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.603290 (E_RNA) where: Base-Base interactions energy: -98.513 where: short stacking energy: -41.990 Base-Backbone interact. energy: -0.091 local terms energy: -64.999718 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -246.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297886 (E_RNA) where: Base-Base interactions energy: -158.824 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.348 local terms energy: -87.125560 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -229.958873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.958873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.997098 (E_RNA) where: Base-Base interactions energy: -151.857 where: short stacking energy: -68.062 Base-Backbone interact. energy: -2.139 local terms energy: -76.001658 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -233.816836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.816836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.000433 (E_RNA) where: Base-Base interactions energy: -157.493 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.273 local terms energy: -76.234113 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -228.503718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.161479 (E_RNA) where: Base-Base interactions energy: -153.072 where: short stacking energy: -69.269 Base-Backbone interact. energy: 0.793 local terms energy: -76.882278 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -22.853 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -192.562739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.562739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.724875 (E_RNA) where: Base-Base interactions energy: -123.851 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.087 local terms energy: -68.787076 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -212.583571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.583571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187239 (E_RNA) where: Base-Base interactions energy: -140.694 where: short stacking energy: -57.217 Base-Backbone interact. energy: -1.215 local terms energy: -71.278546 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -13.241 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -178.132397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.132397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.132397 (E_RNA) where: Base-Base interactions energy: -114.211 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.145 local terms energy: -63.776216 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -188.477080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.477080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.516778 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.470 local terms energy: -68.149876 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -168.209611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.209611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.209611 (E_RNA) where: Base-Base interactions energy: -105.764 where: short stacking energy: -48.643 Base-Backbone interact. energy: 3.320 local terms energy: -65.765849 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -164.147591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.147591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.185177 (E_RNA) where: Base-Base interactions energy: -98.900 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.029 local terms energy: -65.255399 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -239.169889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.169889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.551291 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -73.043 Base-Backbone interact. energy: -0.000 local terms energy: -74.206950 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -241.829828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.829828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.999160 (E_RNA) where: Base-Base interactions energy: -165.952 where: short stacking energy: -66.161 Base-Backbone interact. energy: -0.106 local terms energy: -75.940950 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -237.165816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165816 (E_RNA) where: Base-Base interactions energy: -155.197 where: short stacking energy: -71.138 Base-Backbone interact. energy: -1.382 local terms energy: -80.586620 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -232.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.401854 (E_RNA) where: Base-Base interactions energy: -155.929 where: short stacking energy: -64.719 Base-Backbone interact. energy: 0.808 local terms energy: -77.280684 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -214.513053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.513053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.513053 (E_RNA) where: Base-Base interactions energy: -146.658 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.082 local terms energy: -67.773533 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -188.489448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.489448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.588623 (E_RNA) where: Base-Base interactions energy: -122.269 where: short stacking energy: -59.237 Base-Backbone interact. energy: -0.209 local terms energy: -66.111388 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -185.603797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.603797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.875706 (E_RNA) where: Base-Base interactions energy: -111.698 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.176 local terms energy: -74.002182 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -172.037942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.037942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.037942 (E_RNA) where: Base-Base interactions energy: -110.157 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.364 local terms energy: -61.516894 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -181.781250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.781250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.815154 (E_RNA) where: Base-Base interactions energy: -112.982 where: short stacking energy: -54.061 Base-Backbone interact. energy: -1.244 local terms energy: -67.589080 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -160.862694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.017328 (E_RNA) where: Base-Base interactions energy: -103.260 where: short stacking energy: -52.102 Base-Backbone interact. energy: -0.861 local terms energy: -56.896379 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -239.405081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.405081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.434003 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.272 local terms energy: -81.334968 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -235.710752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.710752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.710752 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.777 local terms energy: -82.623141 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -216.120094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.120094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.471860 (E_RNA) where: Base-Base interactions energy: -143.091 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.851 local terms energy: -72.529669 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -219.847865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.847865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.993711 (E_RNA) where: Base-Base interactions energy: -144.827 where: short stacking energy: -62.803 Base-Backbone interact. energy: -0.736 local terms energy: -74.430694 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -224.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.327428 (E_RNA) where: Base-Base interactions energy: -157.785 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.060 local terms energy: -66.482524 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -188.794773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.794773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.840127 (E_RNA) where: Base-Base interactions energy: -123.186 where: short stacking energy: -60.379 Base-Backbone interact. energy: 0.030 local terms energy: -65.684292 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -191.587085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.587085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.609617 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.031 local terms energy: -67.388672 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -188.165256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.165256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.239399 (E_RNA) where: Base-Base interactions energy: -115.405 where: short stacking energy: -62.185 Base-Backbone interact. energy: -0.048 local terms energy: -72.786641 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -161.071123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.071123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.112133 (E_RNA) where: Base-Base interactions energy: -98.680 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.731 local terms energy: -61.700315 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -170.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.915230 (E_RNA) where: Base-Base interactions energy: -110.029 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.078 local terms energy: -60.807716 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -11.249 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -243.861354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.341121 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.473 local terms energy: -83.872779 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -239.956329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.152899 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.303 local terms energy: -85.656804 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -228.176143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.176143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528354 (E_RNA) where: Base-Base interactions energy: -154.236 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.345 local terms energy: -73.947116 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -222.148945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.148945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.327746 (E_RNA) where: Base-Base interactions energy: -149.729 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.328 local terms energy: -72.271079 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -179.825628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.825628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.830636 (E_RNA) where: Base-Base interactions energy: -112.475 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.441 local terms energy: -66.915202 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -214.104957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.104957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.311059 (E_RNA) where: Base-Base interactions energy: -135.972 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.094 local terms energy: -78.245031 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -166.413421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.413421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.637279 (E_RNA) where: Base-Base interactions energy: -101.180 where: short stacking energy: -42.465 Base-Backbone interact. energy: 0.295 local terms energy: -65.752926 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -178.881020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.881020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990578 (E_RNA) where: Base-Base interactions energy: -122.309 where: short stacking energy: -51.539 Base-Backbone interact. energy: 0.166 local terms energy: -56.846949 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -174.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.344264 (E_RNA) where: Base-Base interactions energy: -119.256 where: short stacking energy: -61.549 Base-Backbone interact. energy: -0.094 local terms energy: -54.994312 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -147.202230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.202230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.293099 (E_RNA) where: Base-Base interactions energy: -91.751 where: short stacking energy: -39.136 Base-Backbone interact. energy: -0.092 local terms energy: -55.450085 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -243.944864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.944864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.259410 (E_RNA) where: Base-Base interactions energy: -161.992 where: short stacking energy: -76.093 Base-Backbone interact. energy: -1.133 local terms energy: -81.134110 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -240.628073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.628073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.384934 (E_RNA) where: Base-Base interactions energy: -155.962 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.157 local terms energy: -85.265824 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -237.556758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.556758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759136 (E_RNA) where: Base-Base interactions energy: -161.632 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.248 local terms energy: -75.878404 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -204.546215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.546215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.550761 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.197 local terms energy: -76.609283 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -212.196777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.196777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.346199 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -62.659 Base-Backbone interact. energy: -0.028 local terms energy: -64.224327 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -211.395224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.033114 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -60.298 Base-Backbone interact. energy: -0.063 local terms energy: -67.783319 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -188.545130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.545130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.545130 (E_RNA) where: Base-Base interactions energy: -118.840 where: short stacking energy: -57.119 Base-Backbone interact. energy: -1.648 local terms energy: -68.057169 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -175.230278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.230278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.230278 (E_RNA) where: Base-Base interactions energy: -112.972 where: short stacking energy: -51.809 Base-Backbone interact. energy: 0.221 local terms energy: -62.478874 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -188.802386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.802386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.811215 (E_RNA) where: Base-Base interactions energy: -128.510 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.442 local terms energy: -59.859293 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -144.314628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.314628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.314628 (E_RNA) where: Base-Base interactions energy: -87.696 where: short stacking energy: -35.775 Base-Backbone interact. energy: -0.173 local terms energy: -56.445012 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -242.539596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.539596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.756302 (E_RNA) where: Base-Base interactions energy: -162.339 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.308 local terms energy: -80.109400 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -231.241724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.241724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.437980 (E_RNA) where: Base-Base interactions energy: -153.829 where: short stacking energy: -71.862 Base-Backbone interact. energy: -0.000 local terms energy: -77.608553 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -207.679471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.679471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.748605 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -63.736 Base-Backbone interact. energy: -1.116 local terms energy: -75.586217 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -226.438729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.704557 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -67.113 Base-Backbone interact. energy: -0.825 local terms energy: -73.878757 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -218.871468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.264021 (E_RNA) where: Base-Base interactions energy: -150.816 where: short stacking energy: -58.205 Base-Backbone interact. energy: 0.011 local terms energy: -68.459755 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -215.624853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.624853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.887636 (E_RNA) where: Base-Base interactions energy: -143.348 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.316 local terms energy: -72.223163 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -198.159272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.201330 (E_RNA) where: Base-Base interactions energy: -126.634 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.217 local terms energy: -71.350680 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -197.429495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.429495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.491295 (E_RNA) where: Base-Base interactions energy: -128.917 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.007 local terms energy: -68.567643 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -156.302350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.302350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.411165 (E_RNA) where: Base-Base interactions energy: -93.041 where: short stacking energy: -42.833 Base-Backbone interact. energy: 2.135 local terms energy: -65.504937 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -171.186336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.186336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.186372 (E_RNA) where: Base-Base interactions energy: -108.736 where: short stacking energy: -51.912 Base-Backbone interact. energy: -0.148 local terms energy: -62.302114 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -248.662895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.795913 (E_RNA) where: Base-Base interactions energy: -168.026 where: short stacking energy: -80.682 Base-Backbone interact. energy: -1.998 local terms energy: -78.771582 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -235.272822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.272822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.438907 (E_RNA) where: Base-Base interactions energy: -156.324 where: short stacking energy: -69.049 Base-Backbone interact. energy: -0.169 local terms energy: -78.945858 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -218.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792574 (E_RNA) where: Base-Base interactions energy: -141.316 where: short stacking energy: -71.613 Base-Backbone interact. energy: -1.069 local terms energy: -76.407143 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -216.645161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.645161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.645161 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -64.691 Base-Backbone interact. energy: -0.403 local terms energy: -74.773836 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -215.729494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.275469 (E_RNA) where: Base-Base interactions energy: -147.701 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.123 local terms energy: -68.451214 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.546 (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: 425 Temperature: 1.150000 Total energy: -182.933005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.933005 (E_RNA) where: Base-Base interactions energy: -117.830 where: short stacking energy: -45.602 Base-Backbone interact. energy: -1.091 local terms energy: -64.012436 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -199.712760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.712760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.753136 (E_RNA) where: Base-Base interactions energy: -130.750 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.334 local terms energy: -69.669178 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -165.982853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.982853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.052304 (E_RNA) where: Base-Base interactions energy: -106.057 where: short stacking energy: -47.601 Base-Backbone interact. energy: -1.253 local terms energy: -58.741499 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -148.140096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.140096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.200983 (E_RNA) where: Base-Base interactions energy: -93.300 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.023 local terms energy: -54.878000 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -148.366188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.366188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.463427 (E_RNA) where: Base-Base interactions energy: -92.013 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.678 local terms energy: -55.771953 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -243.217165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.217165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.257350 (E_RNA) where: Base-Base interactions energy: -165.945 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.010 local terms energy: -77.302299 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -241.572452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.572452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.839406 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.734 local terms energy: -81.105690 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -211.344194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.344194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450073 (E_RNA) where: Base-Base interactions energy: -131.927 where: short stacking energy: -69.802 Base-Backbone interact. energy: -0.211 local terms energy: -79.312040 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -208.161967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.161967 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -65.826 Base-Backbone interact. energy: -1.301 local terms energy: -70.250845 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -220.136833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.136833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.515729 (E_RNA) where: Base-Base interactions energy: -144.457 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.263 local terms energy: -75.796019 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -190.580524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.580524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.628749 (E_RNA) where: Base-Base interactions energy: -124.083 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.983 local terms energy: -65.562596 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -205.835396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.835396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.095748 (E_RNA) where: Base-Base interactions energy: -135.707 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.378 local terms energy: -70.010485 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -164.953548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.953548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.035013 (E_RNA) where: Base-Base interactions energy: -102.674 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.438 local terms energy: -61.923796 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -156.648539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.648539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.797963 (E_RNA) where: Base-Base interactions energy: -99.331 where: short stacking energy: -43.291 Base-Backbone interact. energy: -0.824 local terms energy: -56.643242 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -155.484052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.484052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.484052 (E_RNA) where: Base-Base interactions energy: -112.032 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.163 local terms energy: -43.288484 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -5.986 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -246.970612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.970612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.155733 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.765 local terms energy: -81.564280 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -241.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.350154 (E_RNA) where: Base-Base interactions energy: -160.048 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.612 local terms energy: -80.690388 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -221.520553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.520553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.873413 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -50.523 Base-Backbone interact. energy: -0.662 local terms energy: -76.762655 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -195.556159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.556159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.556159 (E_RNA) where: Base-Base interactions energy: -131.640 where: short stacking energy: -68.112 Base-Backbone interact. energy: 0.224 local terms energy: -64.140544 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -221.355128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.510843 (E_RNA) where: Base-Base interactions energy: -150.590 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.020 local terms energy: -70.901146 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -221.071562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.071562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.349354 (E_RNA) where: Base-Base interactions energy: -153.921 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.080 local terms energy: -67.347589 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -172.417167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.417167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.497647 (E_RNA) where: Base-Base interactions energy: -107.553 where: short stacking energy: -50.546 Base-Backbone interact. energy: -0.924 local terms energy: -64.020005 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -180.819390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.819390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.870870 (E_RNA) where: Base-Base interactions energy: -113.069 where: short stacking energy: -51.548 Base-Backbone interact. energy: -1.170 local terms energy: -66.631521 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -164.368750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.368750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.426734 (E_RNA) where: Base-Base interactions energy: -100.293 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.110 local terms energy: -64.023048 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -154.384981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.464503 (E_RNA) where: Base-Base interactions energy: -96.697 where: short stacking energy: -42.190 Base-Backbone interact. energy: -0.020 local terms energy: -57.747894 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -240.645158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.645158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.968598 (E_RNA) where: Base-Base interactions energy: -161.855 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.017 local terms energy: -79.096706 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -246.384088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.384088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.597859 (E_RNA) where: Base-Base interactions energy: -160.272 where: short stacking energy: -64.969 Base-Backbone interact. energy: -0.217 local terms energy: -86.108606 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -238.267290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.291940 (E_RNA) where: Base-Base interactions energy: -162.349 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.577 local terms energy: -75.366047 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -213.827096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.827096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.846468 (E_RNA) where: Base-Base interactions energy: -141.782 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.695 local terms energy: -71.369767 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -194.690405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.690405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.744192 (E_RNA) where: Base-Base interactions energy: -129.180 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.060 local terms energy: -65.504924 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -200.068587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.068587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.160712 (E_RNA) where: Base-Base interactions energy: -131.773 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.070 local terms energy: -68.317400 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -10.026 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -180.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.023671 (E_RNA) where: Base-Base interactions energy: -106.878 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.206 local terms energy: -72.939944 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -166.783120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.783120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.820882 (E_RNA) where: Base-Base interactions energy: -110.728 where: short stacking energy: -49.243 Base-Backbone interact. energy: -1.102 local terms energy: -54.990629 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -150.543695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.543695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.876482 (E_RNA) where: Base-Base interactions energy: -88.573 where: short stacking energy: -40.416 Base-Backbone interact. energy: -0.327 local terms energy: -61.976967 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -155.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326758 (E_RNA) where: Base-Base interactions energy: -93.191 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.221 local terms energy: -61.914549 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -249.762819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.905974 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.143 local terms energy: -73.838683 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -237.981059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.981059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.024077 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.604 local terms energy: -80.020476 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -232.590611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.590611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.894368 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -70.974 Base-Backbone interact. energy: -1.203 local terms energy: -79.043096 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -201.641045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.641045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.656284 (E_RNA) where: Base-Base interactions energy: -134.502 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.109 local terms energy: -67.045393 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -209.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.762274 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.404 local terms energy: -74.245193 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -189.277083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.277083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.346343 (E_RNA) where: Base-Base interactions energy: -124.176 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.085 local terms energy: -65.084641 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -198.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.270041 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -57.296 Base-Backbone interact. energy: -0.760 local terms energy: -72.104332 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -173.905894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.905894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.081571 (E_RNA) where: Base-Base interactions energy: -105.153 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.311 local terms energy: -68.617951 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -182.687735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.687735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.840840 (E_RNA) where: Base-Base interactions energy: -114.194 where: short stacking energy: -55.375 Base-Backbone interact. energy: -0.026 local terms energy: -68.620187 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -143.343546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.343546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.362798 (E_RNA) where: Base-Base interactions energy: -85.704 where: short stacking energy: -38.644 Base-Backbone interact. energy: -0.334 local terms energy: -57.324807 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -239.464892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.464892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779685 (E_RNA) where: Base-Base interactions energy: -166.523 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.623 local terms energy: -72.633768 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -239.894348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.894348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.047795 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.158 local terms energy: -79.428784 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -239.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.260758 (E_RNA) where: Base-Base interactions energy: -167.397 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.114 local terms energy: -72.749993 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -211.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.347372 (E_RNA) where: Base-Base interactions energy: -135.923 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.000 local terms energy: -75.424097 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -192.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.166771 (E_RNA) where: Base-Base interactions energy: -127.291 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.054 local terms energy: -64.822408 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -194.991753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.991753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.351229 (E_RNA) where: Base-Base interactions energy: -126.176 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.731 local terms energy: -68.444203 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -193.481444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.481444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.623394 (E_RNA) where: Base-Base interactions energy: -132.383 where: short stacking energy: -67.763 Base-Backbone interact. energy: 2.476 local terms energy: -63.715909 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -8.676 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -165.786742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.786742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.314533 (E_RNA) where: Base-Base interactions energy: -112.041 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.088 local terms energy: -54.185509 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -148.034621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.034621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.092018 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -37.684 Base-Backbone interact. energy: 1.492 local terms energy: -61.127813 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -145.910081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.910081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.066269 (E_RNA) where: Base-Base interactions energy: -90.609 where: short stacking energy: -43.659 Base-Backbone interact. energy: -0.884 local terms energy: -54.573217 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -245.544536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.544536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.079372 (E_RNA) where: Base-Base interactions energy: -163.474 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.417 local terms energy: -82.187920 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -21.718 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -247.532100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.532100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.545998 (E_RNA) where: Base-Base interactions energy: -163.146 where: short stacking energy: -73.994 Base-Backbone interact. energy: -1.263 local terms energy: -83.136416 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -227.790234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.790234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.897831 (E_RNA) where: Base-Base interactions energy: -153.325 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.005 local terms energy: -74.568158 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -224.145948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.145948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.247662 (E_RNA) where: Base-Base interactions energy: -156.480 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.648 local terms energy: -67.118916 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -199.618960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.618960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.719884 (E_RNA) where: Base-Base interactions energy: -125.711 where: short stacking energy: -63.762 Base-Backbone interact. energy: -0.004 local terms energy: -74.004543 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -206.796456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.796456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.047101 (E_RNA) where: Base-Base interactions energy: -133.115 where: short stacking energy: -65.805 Base-Backbone interact. energy: 1.254 local terms energy: -75.185638 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -157.757166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.757166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.847569 (E_RNA) where: Base-Base interactions energy: -95.810 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.149 local terms energy: -61.887836 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -175.478097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.478097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.575021 (E_RNA) where: Base-Base interactions energy: -108.262 where: short stacking energy: -44.335 Base-Backbone interact. energy: -0.326 local terms energy: -66.987187 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -158.661948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.661948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.676012 (E_RNA) where: Base-Base interactions energy: -100.457 where: short stacking energy: -47.697 Base-Backbone interact. energy: 0.778 local terms energy: -58.997423 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -159.991300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.991300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.050743 (E_RNA) where: Base-Base interactions energy: -97.795 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.473 local terms energy: -61.782311 where: bonds (distance) C4'-P energy: -8.129 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -243.036151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.036151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.505605 (E_RNA) where: Base-Base interactions energy: -158.367 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.003 local terms energy: -85.135482 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -226.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.680561 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.873 local terms energy: -79.621249 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -239.682032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.682032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.068458 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -68.760 Base-Backbone interact. energy: -0.012 local terms energy: -79.590078 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -229.310740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.310740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556868 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.175 local terms energy: -76.385311 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -223.638811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.699324 (E_RNA) where: Base-Base interactions energy: -142.889 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.281 local terms energy: -80.529803 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -197.940007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.940007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.940007 (E_RNA) where: Base-Base interactions energy: -122.151 where: short stacking energy: -56.661 Base-Backbone interact. energy: -0.085 local terms energy: -75.703456 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -171.167370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.167370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.196879 (E_RNA) where: Base-Base interactions energy: -113.009 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.052 local terms energy: -58.136348 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -158.578950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.578950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.771346 (E_RNA) where: Base-Base interactions energy: -106.014 where: short stacking energy: -46.258 Base-Backbone interact. energy: -0.132 local terms energy: -52.625795 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -148.956950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.956950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.983068 (E_RNA) where: Base-Base interactions energy: -84.363 where: short stacking energy: -44.585 Base-Backbone interact. energy: -0.003 local terms energy: -64.616858 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -152.058573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.225121 (E_RNA) where: Base-Base interactions energy: -97.113 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.208 local terms energy: -54.904692 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -9.941 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -246.910062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.070415 (E_RNA) where: Base-Base interactions energy: -167.090 where: short stacking energy: -67.539 Base-Backbone interact. energy: -0.003 local terms energy: -79.977729 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -237.502780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.502780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.703704 (E_RNA) where: Base-Base interactions energy: -158.072 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.143 local terms energy: -79.488181 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -233.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.809495 (E_RNA) where: Base-Base interactions energy: -161.104 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.100 local terms energy: -72.605547 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -208.994205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.994205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.249850 (E_RNA) where: Base-Base interactions energy: -133.533 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.782 local terms energy: -74.934534 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -214.600046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.600046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.670891 (E_RNA) where: Base-Base interactions energy: -135.592 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.743 local terms energy: -78.335774 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -200.589166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.589166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.990342 (E_RNA) where: Base-Base interactions energy: -133.204 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.194 local terms energy: -67.592187 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -164.680455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.680455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.680455 (E_RNA) where: Base-Base interactions energy: -100.320 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.545 local terms energy: -63.814962 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -160.047153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.047153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.308827 (E_RNA) where: Base-Base interactions energy: -104.351 where: short stacking energy: -47.259 Base-Backbone interact. energy: -0.086 local terms energy: -55.871402 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -167.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.743228 (E_RNA) where: Base-Base interactions energy: -104.893 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.153 local terms energy: -62.697550 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -138.548658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.548658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.760181 (E_RNA) where: Base-Base interactions energy: -88.733 where: short stacking energy: -39.813 Base-Backbone interact. energy: -0.595 local terms energy: -49.431668 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -9.269 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -2.144 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -247.953125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.433605 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.031 local terms energy: -85.964475 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -223.979693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.979693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164499 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.070 local terms energy: -73.229400 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -241.652324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.652324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.289681 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.430 local terms energy: -85.595009 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -23.994 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -230.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.612950 (E_RNA) where: Base-Base interactions energy: -155.221 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.017 local terms energy: -75.374422 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -214.554608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.852436 (E_RNA) where: Base-Base interactions energy: -143.236 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.400 local terms energy: -71.216467 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -205.070549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.070549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517959 (E_RNA) where: Base-Base interactions energy: -139.749 where: short stacking energy: -56.854 Base-Backbone interact. energy: -0.133 local terms energy: -65.636083 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -218.952343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.952343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.023650 (E_RNA) where: Base-Base interactions energy: -148.293 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.272 local terms energy: -70.458677 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -162.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.688581 (E_RNA) where: Base-Base interactions energy: -102.285 where: short stacking energy: -49.429 Base-Backbone interact. energy: 0.077 local terms energy: -60.479738 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -160.689489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.689489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.704344 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.219 local terms energy: -62.337192 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -181.335246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.335246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.348313 (E_RNA) where: Base-Base interactions energy: -129.544 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.191 local terms energy: -51.613683 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -245.700125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365932 (E_RNA) where: Base-Base interactions energy: -162.553 where: short stacking energy: -68.570 Base-Backbone interact. energy: 1.717 local terms energy: -85.530322 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -245.842122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.842122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.334874 (E_RNA) where: Base-Base interactions energy: -159.367 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.002 local terms energy: -86.965961 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -217.385676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.603624 (E_RNA) where: Base-Base interactions energy: -143.811 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.219 local terms energy: -73.573887 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -200.877344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.877344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.923715 (E_RNA) where: Base-Base interactions energy: -127.957 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.156 local terms energy: -72.810796 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -219.354706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.354706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.408150 (E_RNA) where: Base-Base interactions energy: -149.442 where: short stacking energy: -64.536 Base-Backbone interact. energy: -0.004 local terms energy: -69.962977 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -211.988387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.988387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.091408 (E_RNA) where: Base-Base interactions energy: -132.827 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.077 local terms energy: -79.187465 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -207.723244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.723244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.915247 (E_RNA) where: Base-Base interactions energy: -137.929 where: short stacking energy: -61.078 Base-Backbone interact. energy: 0.264 local terms energy: -70.249824 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -165.717537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.717537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.821992 (E_RNA) where: Base-Base interactions energy: -113.505 where: short stacking energy: -62.143 Base-Backbone interact. energy: 1.586 local terms energy: -53.903384 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -150.340090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.340090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.443517 (E_RNA) where: Base-Base interactions energy: -91.125 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.164 local terms energy: -59.154965 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -181.869920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.869920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.079523 (E_RNA) where: Base-Base interactions energy: -122.993 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.367 local terms energy: -58.719427 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -248.585695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.585695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.038132 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.012 local terms energy: -83.319426 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.452 (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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -240.389990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.389990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.440680 (E_RNA) where: Base-Base interactions energy: -156.096 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.933 local terms energy: -83.411805 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -206.171199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.247998 (E_RNA) where: Base-Base interactions energy: -124.845 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.268 local terms energy: -81.135147 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -204.318315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.318315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.577953 (E_RNA) where: Base-Base interactions energy: -131.074 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.286 local terms energy: -73.218204 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -194.526860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.526860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.603349 (E_RNA) where: Base-Base interactions energy: -125.595 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.048 local terms energy: -68.960097 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -179.308767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.308767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.369286 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -45.764 Base-Backbone interact. energy: -0.202 local terms energy: -66.421839 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -167.306545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.573394 (E_RNA) where: Base-Base interactions energy: -110.673 where: short stacking energy: -55.272 Base-Backbone interact. energy: 2.235 local terms energy: -59.135581 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -159.488147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.488147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.496656 (E_RNA) where: Base-Base interactions energy: -111.513 where: short stacking energy: -49.060 Base-Backbone interact. energy: -0.159 local terms energy: -47.824063 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -2.431 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -175.987374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.987374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201308 (E_RNA) where: Base-Base interactions energy: -111.414 where: short stacking energy: -43.692 Base-Backbone interact. energy: -0.009 local terms energy: -64.778790 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -146.034882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.034882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.255180 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -42.882 Base-Backbone interact. energy: -1.217 local terms energy: -48.518388 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -240.123601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.123601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.488527 (E_RNA) where: Base-Base interactions energy: -162.833 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.123 local terms energy: -77.532347 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -216.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.771171 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.469 local terms energy: -80.046824 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -234.527630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.527630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.545680 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.003 local terms energy: -78.222439 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -199.289750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.289750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.289750 (E_RNA) where: Base-Base interactions energy: -131.963 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.072 local terms energy: -67.255134 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -215.368781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.368781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.415529 (E_RNA) where: Base-Base interactions energy: -134.388 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.110 local terms energy: -80.917062 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -198.248513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.248513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.495519 (E_RNA) where: Base-Base interactions energy: -121.348 where: short stacking energy: -56.493 Base-Backbone interact. energy: -1.606 local terms energy: -75.541585 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -169.958068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.958068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.063833 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.100 local terms energy: -70.787054 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -181.089966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.089966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.089966 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.373 local terms energy: -66.542262 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -162.669489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.669489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.708303 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.452 local terms energy: -60.634402 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -172.260860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.260860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.376006 (E_RNA) where: Base-Base interactions energy: -112.531 where: short stacking energy: -54.111 Base-Backbone interact. energy: -0.050 local terms energy: -59.794417 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -7.828 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -243.533839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.533839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.719607 (E_RNA) where: Base-Base interactions energy: -163.813 where: short stacking energy: -64.751 Base-Backbone interact. energy: 0.033 local terms energy: -79.939232 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -234.625830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.625830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.130482 (E_RNA) where: Base-Base interactions energy: -163.984 where: short stacking energy: -65.686 Base-Backbone interact. energy: -0.271 local terms energy: -70.875733 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -234.551715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.551715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.829416 (E_RNA) where: Base-Base interactions energy: -153.898 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.011 local terms energy: -80.920959 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -206.901388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.901388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.935128 (E_RNA) where: Base-Base interactions energy: -135.104 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.775 local terms energy: -71.056634 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -210.959644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.385248 (E_RNA) where: Base-Base interactions energy: -143.715 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.168 local terms energy: -67.502728 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -196.775845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.775845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.035957 (E_RNA) where: Base-Base interactions energy: -123.923 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.745 local terms energy: -72.368605 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -161.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806833 (E_RNA) where: Base-Base interactions energy: -102.242 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.048 local terms energy: -59.516365 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -168.494134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.494134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.697184 (E_RNA) where: Base-Base interactions energy: -105.687 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.111 local terms energy: -62.899042 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -159.267559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.267559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.377721 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -52.489 Base-Backbone interact. energy: -1.166 local terms energy: -58.577812 where: bonds (distance) C4'-P energy: -6.544 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -163.092482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.092482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.170959 (E_RNA) where: Base-Base interactions energy: -107.447 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.008 local terms energy: -55.715601 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -241.091973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.091973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.157528 (E_RNA) where: Base-Base interactions energy: -157.879 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.060 local terms energy: -83.219271 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -238.648824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.648824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.983001 (E_RNA) where: Base-Base interactions energy: -157.842 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.108 local terms energy: -81.033131 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -230.986008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088830 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.042 local terms energy: -78.334287 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -226.338591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.338591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.452431 (E_RNA) where: Base-Base interactions energy: -145.905 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.079 local terms energy: -80.468571 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -224.937820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.937820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076846 (E_RNA) where: Base-Base interactions energy: -149.295 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.694 local terms energy: -75.087588 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -216.287546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.287546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.559097 (E_RNA) where: Base-Base interactions energy: -139.743 where: short stacking energy: -68.194 Base-Backbone interact. energy: -1.951 local terms energy: -74.865100 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -158.722845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.722845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.858296 (E_RNA) where: Base-Base interactions energy: -90.733 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.092 local terms energy: -68.032559 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -187.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.692586 (E_RNA) where: Base-Base interactions energy: -132.072 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.005 local terms energy: -55.615132 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -191.249848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.249848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.764983 (E_RNA) where: Base-Base interactions energy: -132.908 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.532 local terms energy: -58.325057 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.515 (S_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: 439 Temperature: 1.350000 Total energy: -165.826192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.826192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.849445 (E_RNA) where: Base-Base interactions energy: -105.419 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.179 local terms energy: -60.251020 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -1.796 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -237.462589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.538359 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.070 local terms energy: -82.919272 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -227.792458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.792458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.108370 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.118 local terms energy: -73.139916 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -229.610540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.943375 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -65.480 Base-Backbone interact. energy: -1.945 local terms energy: -71.635670 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -226.375101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.407218 (E_RNA) where: Base-Base interactions energy: -152.267 where: short stacking energy: -62.179 Base-Backbone interact. energy: -1.076 local terms energy: -73.063613 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -221.333166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.333166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.806871 (E_RNA) where: Base-Base interactions energy: -149.373 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.052 local terms energy: -72.381201 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -216.647565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.647565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.992914 (E_RNA) where: Base-Base interactions energy: -146.426 where: short stacking energy: -56.169 Base-Backbone interact. energy: -0.046 local terms energy: -70.520676 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -168.592489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.592489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.592489 (E_RNA) where: Base-Base interactions energy: -101.420 where: short stacking energy: -44.383 Base-Backbone interact. energy: 0.957 local terms energy: -68.129067 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -163.760949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.760949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.771302 (E_RNA) where: Base-Base interactions energy: -100.343 where: short stacking energy: -44.547 Base-Backbone interact. energy: -0.350 local terms energy: -63.078142 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -187.745350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.745350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.833353 (E_RNA) where: Base-Base interactions energy: -117.938 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.073 local terms energy: -69.822320 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -171.645352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.645352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.675906 (E_RNA) where: Base-Base interactions energy: -117.480 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.737 local terms energy: -53.458300 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -249.890371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.890371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.082245 (E_RNA) where: Base-Base interactions energy: -166.547 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.582 local terms energy: -82.953331 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -237.117499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.117499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.146386 (E_RNA) where: Base-Base interactions energy: -161.749 where: short stacking energy: -71.595 Base-Backbone interact. energy: -1.142 local terms energy: -74.255503 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -236.954482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.954482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.290427 (E_RNA) where: Base-Base interactions energy: -154.770 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.246 local terms energy: -82.274423 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -222.238559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.238559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.627952 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -55.184 Base-Backbone interact. energy: -0.786 local terms energy: -68.584198 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -211.800125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904841 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.069 local terms energy: -77.054452 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -197.682988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.682988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893014 (E_RNA) where: Base-Base interactions energy: -138.498 where: short stacking energy: -60.758 Base-Backbone interact. energy: -0.033 local terms energy: -59.362021 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -170.678555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.678555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.931841 (E_RNA) where: Base-Base interactions energy: -114.864 where: short stacking energy: -40.856 Base-Backbone interact. energy: -0.845 local terms energy: -55.222289 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -156.019340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.019340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.361931 (E_RNA) where: Base-Base interactions energy: -96.024 where: short stacking energy: -47.458 Base-Backbone interact. energy: -0.091 local terms energy: -60.247381 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -173.233972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.233972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.363846 (E_RNA) where: Base-Base interactions energy: -105.721 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.144 local terms energy: -67.498690 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -177.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.769779 (E_RNA) where: Base-Base interactions energy: -118.176 where: short stacking energy: -54.985 Base-Backbone interact. energy: 0.713 local terms energy: -60.306559 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -249.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.779986 (E_RNA) where: Base-Base interactions energy: -167.041 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.083 local terms energy: -82.655496 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -22.038 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -228.312887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.312887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.626183 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.624 local terms energy: -84.234131 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -241.537965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.537965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923998 (E_RNA) where: Base-Base interactions energy: -160.122 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.867 local terms energy: -80.934838 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -231.557834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.557834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.858704 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.722 local terms energy: -70.898425 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -232.986020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.986020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.058088 (E_RNA) where: Base-Base interactions energy: -150.365 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.097 local terms energy: -82.596264 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -176.512214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.512214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.556899 (E_RNA) where: Base-Base interactions energy: -113.053 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.039 local terms energy: -63.464718 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -197.474215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.474215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.953531 (E_RNA) where: Base-Base interactions energy: -134.554 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.894 local terms energy: -62.505659 where: bonds (distance) C4'-P energy: -8.922 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -169.619560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.619560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.946866 (E_RNA) where: Base-Base interactions energy: -107.091 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.397 local terms energy: -62.458373 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -200.299761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299761 (E_RNA) where: Base-Base interactions energy: -135.370 where: short stacking energy: -63.205 Base-Backbone interact. energy: 0.345 local terms energy: -65.274608 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -161.581768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.581768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.634732 (E_RNA) where: Base-Base interactions energy: -99.185 where: short stacking energy: -48.910 Base-Backbone interact. energy: -0.237 local terms energy: -62.212348 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -244.501766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.501766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.341607 (E_RNA) where: Base-Base interactions energy: -162.567 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.302 local terms energy: -82.472104 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -24.346 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -237.989353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.989353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.158040 (E_RNA) where: Base-Base interactions energy: -158.156 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.510 local terms energy: -79.492471 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -223.486640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.486640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.714524 (E_RNA) where: Base-Base interactions energy: -149.236 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.080 local terms energy: -74.398149 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -230.486558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.486558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.805584 (E_RNA) where: Base-Base interactions energy: -148.147 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.172 local terms energy: -82.486938 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -236.990258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.990258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.065569 (E_RNA) where: Base-Base interactions energy: -163.877 where: short stacking energy: -69.707 Base-Backbone interact. energy: 0.101 local terms energy: -73.289264 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -202.809762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.809762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.877360 (E_RNA) where: Base-Base interactions energy: -134.309 where: short stacking energy: -67.475 Base-Backbone interact. energy: -2.259 local terms energy: -66.309342 where: bonds (distance) C4'-P energy: -8.763 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -174.016651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.016651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.016651 (E_RNA) where: Base-Base interactions energy: -111.874 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.990 local terms energy: -61.153539 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -208.771827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.771827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.821557 (E_RNA) where: Base-Base interactions energy: -145.533 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.116 local terms energy: -63.172591 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -184.983161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.983161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.136342 (E_RNA) where: Base-Base interactions energy: -118.557 where: short stacking energy: -61.215 Base-Backbone interact. energy: 0.874 local terms energy: -67.452905 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -146.382835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.382835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.382835 (E_RNA) where: Base-Base interactions energy: -96.886 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.238 local terms energy: -49.259059 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -249.140166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.140166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.699767 (E_RNA) where: Base-Base interactions energy: -160.207 where: short stacking energy: -75.122 Base-Backbone interact. energy: -0.618 local terms energy: -88.875347 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -233.210717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.210717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.258725 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -70.035 Base-Backbone interact. energy: -0.040 local terms energy: -78.639605 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -244.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.406685 (E_RNA) where: Base-Base interactions energy: -163.184 where: short stacking energy: -67.805 Base-Backbone interact. energy: -1.300 local terms energy: -79.922840 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -211.694865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.706012 (E_RNA) where: Base-Base interactions energy: -136.054 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.639 local terms energy: -75.012446 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -239.012936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.012936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.447300 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.635 local terms energy: -82.036877 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -22.126 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -202.513440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.513440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.680186 (E_RNA) where: Base-Base interactions energy: -126.904 where: short stacking energy: -47.026 Base-Backbone interact. energy: -0.121 local terms energy: -75.655526 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -208.172186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.172186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.228895 (E_RNA) where: Base-Base interactions energy: -132.031 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.163 local terms energy: -76.035009 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -182.938896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.938896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.997598 (E_RNA) where: Base-Base interactions energy: -122.060 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.019 local terms energy: -60.918597 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -176.490869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.490869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.490869 (E_RNA) where: Base-Base interactions energy: -109.756 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.132 local terms energy: -66.602704 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -177.869696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.869696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.879646 (E_RNA) where: Base-Base interactions energy: -114.391 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.253 local terms energy: -63.235873 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -244.844482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.844482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.014079 (E_RNA) where: Base-Base interactions energy: -157.355 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.324 local terms energy: -87.334902 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -243.801056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.192378 (E_RNA) where: Base-Base interactions energy: -168.792 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.658 local terms energy: -74.742012 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -233.287371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.287371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547982 (E_RNA) where: Base-Base interactions energy: -155.834 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.098 local terms energy: -77.615360 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -225.087969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.087969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.388028 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.206 local terms energy: -66.986999 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -226.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.144597 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.677 local terms energy: -72.532430 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -219.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.123115 (E_RNA) where: Base-Base interactions energy: -144.569 where: short stacking energy: -57.984 Base-Backbone interact. energy: -0.495 local terms energy: -75.058950 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -202.189807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.189807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.750004 (E_RNA) where: Base-Base interactions energy: -138.181 where: short stacking energy: -61.907 Base-Backbone interact. energy: 0.140 local terms energy: -64.708999 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -187.507764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.507764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.642804 (E_RNA) where: Base-Base interactions energy: -120.716 where: short stacking energy: -55.089 Base-Backbone interact. energy: -1.203 local terms energy: -65.724409 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -162.791086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.791086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792970 (E_RNA) where: Base-Base interactions energy: -101.468 where: short stacking energy: -40.886 Base-Backbone interact. energy: -0.129 local terms energy: -61.196644 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -142.008468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.037248 (E_RNA) where: Base-Base interactions energy: -82.077 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.081 local terms energy: -59.878869 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -242.014270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.014270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.188894 (E_RNA) where: Base-Base interactions energy: -167.140 where: short stacking energy: -71.769 Base-Backbone interact. energy: -0.020 local terms energy: -75.028958 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -244.255405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.255405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.493945 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.679 local terms energy: -73.237656 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -229.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620205 (E_RNA) where: Base-Base interactions energy: -156.314 where: short stacking energy: -64.584 Base-Backbone interact. energy: -0.072 local terms energy: -73.233301 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -231.232228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.232228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.336418 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -66.631 Base-Backbone interact. energy: -0.630 local terms energy: -76.768066 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -217.160132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.160132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.365476 (E_RNA) where: Base-Base interactions energy: -145.053 where: short stacking energy: -63.418 Base-Backbone interact. energy: 0.417 local terms energy: -72.730245 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -189.622450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.622450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669373 (E_RNA) where: Base-Base interactions energy: -120.687 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.108 local terms energy: -68.874932 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -213.243491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.243491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331931 (E_RNA) where: Base-Base interactions energy: -138.687 where: short stacking energy: -57.681 Base-Backbone interact. energy: 0.400 local terms energy: -75.044877 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -178.958597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.958597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.233904 (E_RNA) where: Base-Base interactions energy: -115.865 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.006 local terms energy: -63.363386 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -192.448658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.639971 (E_RNA) where: Base-Base interactions energy: -131.389 where: short stacking energy: -56.669 Base-Backbone interact. energy: -0.444 local terms energy: -60.807385 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -166.457689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.457689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.998282 (E_RNA) where: Base-Base interactions energy: -107.074 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.205 local terms energy: -59.719158 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -239.427305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.427305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.749294 (E_RNA) where: Base-Base interactions energy: -165.224 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.654 local terms energy: -73.870775 where: bonds (distance) C4'-P energy: -8.203 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -237.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.870400 (E_RNA) where: Base-Base interactions energy: -154.217 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.010 local terms energy: -83.643378 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.508 (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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -217.607716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.607716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.871201 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -63.429 Base-Backbone interact. energy: -1.076 local terms energy: -70.054876 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -223.498445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.830502 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.002 local terms energy: -77.198660 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -211.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.233802 (E_RNA) where: Base-Base interactions energy: -142.045 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.183 local terms energy: -69.005398 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -199.854295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.854295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.895859 (E_RNA) where: Base-Base interactions energy: -130.012 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.057 local terms energy: -69.826389 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -166.645294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.719341 (E_RNA) where: Base-Base interactions energy: -105.286 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.077 local terms energy: -61.356519 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -186.560071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.560071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.832405 (E_RNA) where: Base-Base interactions energy: -122.113 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.041 local terms energy: -64.678107 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -173.231565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.231565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.231565 (E_RNA) where: Base-Base interactions energy: -112.982 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.747 local terms energy: -59.501886 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -145.339231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.339231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.454397 (E_RNA) where: Base-Base interactions energy: -92.635 where: short stacking energy: -42.196 Base-Backbone interact. energy: -0.302 local terms energy: -52.517633 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -226.567132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.567132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.887453 (E_RNA) where: Base-Base interactions energy: -149.218 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.202 local terms energy: -77.467624 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -241.343395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.343395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.419297 (E_RNA) where: Base-Base interactions energy: -160.426 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.002 local terms energy: -80.991837 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -218.010039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.010039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022159 (E_RNA) where: Base-Base interactions energy: -147.751 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.123 local terms energy: -70.148949 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -231.468483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.468483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.814971 (E_RNA) where: Base-Base interactions energy: -153.939 where: short stacking energy: -65.602 Base-Backbone interact. energy: -1.100 local terms energy: -76.776418 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -215.548882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.548882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.560867 (E_RNA) where: Base-Base interactions energy: -140.739 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.013 local terms energy: -75.809482 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -222.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.911895 (E_RNA) where: Base-Base interactions energy: -146.109 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.830 local terms energy: -75.973004 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -199.967488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.967488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.538038 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.843 local terms energy: -67.719363 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -183.862800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.912335 (E_RNA) where: Base-Base interactions energy: -118.131 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.083 local terms energy: -65.697495 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -172.844440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.844440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.892397 (E_RNA) where: Base-Base interactions energy: -110.678 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.891 local terms energy: -61.323436 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -147.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.686741 (E_RNA) where: Base-Base interactions energy: -93.149 where: short stacking energy: -39.854 Base-Backbone interact. energy: -0.159 local terms energy: -54.378569 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -240.175598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.419382 (E_RNA) where: Base-Base interactions energy: -154.529 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.004 local terms energy: -85.886405 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -217.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.828701 (E_RNA) where: Base-Base interactions energy: -143.104 where: short stacking energy: -57.880 Base-Backbone interact. energy: -0.100 local terms energy: -74.623806 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -230.995762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.995762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.323404 (E_RNA) where: Base-Base interactions energy: -152.557 where: short stacking energy: -66.671 Base-Backbone interact. energy: -0.052 local terms energy: -78.714175 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -227.502880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524539 (E_RNA) where: Base-Base interactions energy: -154.094 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.340 local terms energy: -73.090813 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -216.233335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.233335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.635498 (E_RNA) where: Base-Base interactions energy: -143.713 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.582 local terms energy: -72.340413 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -218.158251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.158251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.249456 (E_RNA) where: Base-Base interactions energy: -141.225 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.120 local terms energy: -76.904524 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -170.783570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.783570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.927305 (E_RNA) where: Base-Base interactions energy: -106.384 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.177 local terms energy: -64.365626 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -185.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.106309 (E_RNA) where: Base-Base interactions energy: -117.383 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.044 local terms energy: -67.678597 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -167.773518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.773518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.780964 (E_RNA) where: Base-Base interactions energy: -102.982 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.205 local terms energy: -64.593702 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -181.969744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.969744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.243566 (E_RNA) where: Base-Base interactions energy: -123.571 where: short stacking energy: -56.348 Base-Backbone interact. energy: -1.035 local terms energy: -57.637558 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -232.139157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.139157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.201306 (E_RNA) where: Base-Base interactions energy: -152.660 where: short stacking energy: -73.651 Base-Backbone interact. energy: -0.050 local terms energy: -79.490894 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -230.269318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.269318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.383847 (E_RNA) where: Base-Base interactions energy: -157.668 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.044 local terms energy: -72.671773 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -228.879272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.241582 (E_RNA) where: Base-Base interactions energy: -153.018 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.398 local terms energy: -75.825732 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -228.984363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.984363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177601 (E_RNA) where: Base-Base interactions energy: -150.186 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.681 local terms energy: -78.311011 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -223.400304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.400304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.442715 (E_RNA) where: Base-Base interactions energy: -144.126 where: short stacking energy: -75.294 Base-Backbone interact. energy: -0.272 local terms energy: -79.044660 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -175.051472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.051472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.051472 (E_RNA) where: Base-Base interactions energy: -111.037 where: short stacking energy: -53.007 Base-Backbone interact. energy: 0.160 local terms energy: -64.174536 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -189.974172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.974172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.363674 (E_RNA) where: Base-Base interactions energy: -130.230 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.154 local terms energy: -59.979865 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -168.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.125803 (E_RNA) where: Base-Base interactions energy: -105.969 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.070 local terms energy: -63.086770 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -176.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.974400 (E_RNA) where: Base-Base interactions energy: -118.776 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.079 local terms energy: -58.119133 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -165.585026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.585026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.653492 (E_RNA) where: Base-Base interactions energy: -101.129 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.111 local terms energy: -64.413973 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -244.105312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.317559 (E_RNA) where: Base-Base interactions energy: -162.752 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.698 local terms energy: -80.867623 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -238.262867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.262867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.502037 (E_RNA) where: Base-Base interactions energy: -165.503 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.013 local terms energy: -72.986653 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -213.950163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.972619 (E_RNA) where: Base-Base interactions energy: -142.005 where: short stacking energy: -66.875 Base-Backbone interact. energy: 0.012 local terms energy: -71.979528 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -205.620111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.620111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.845692 (E_RNA) where: Base-Base interactions energy: -139.630 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.176 local terms energy: -66.039787 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -220.791868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.791868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307291 (E_RNA) where: Base-Base interactions energy: -148.974 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.123 local terms energy: -72.210305 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -176.001307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.016843 (E_RNA) where: Base-Base interactions energy: -113.808 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.015 local terms energy: -62.193888 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -184.619922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.619922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.707905 (E_RNA) where: Base-Base interactions energy: -120.762 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.428 local terms energy: -63.517523 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -169.700207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.700207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.711249 (E_RNA) where: Base-Base interactions energy: -104.819 where: short stacking energy: -47.213 Base-Backbone interact. energy: -0.124 local terms energy: -64.767264 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -158.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.803443 (E_RNA) where: Base-Base interactions energy: -100.959 where: short stacking energy: -48.573 Base-Backbone interact. energy: 0.322 local terms energy: -58.166634 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -9.067 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -181.620006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.620006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.907960 (E_RNA) where: Base-Base interactions energy: -110.265 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.111 local terms energy: -71.532485 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -241.844307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.844307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271772 (E_RNA) where: Base-Base interactions energy: -158.305 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.536 local terms energy: -83.430882 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -239.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.488297 (E_RNA) where: Base-Base interactions energy: -156.816 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.005 local terms energy: -82.666607 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -240.033111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.033111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.322085 (E_RNA) where: Base-Base interactions energy: -160.675 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.151 local terms energy: -79.496582 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -198.291024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.291024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.291024 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -61.047 Base-Backbone interact. energy: -0.751 local terms energy: -74.226220 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -232.830913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.830913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.082252 (E_RNA) where: Base-Base interactions energy: -157.626 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.670 local terms energy: -74.786202 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -179.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.526353 (E_RNA) where: Base-Base interactions energy: -119.887 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.528 local terms energy: -59.111314 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -2.201 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -192.173077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.245744 (E_RNA) where: Base-Base interactions energy: -121.882 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.001 local terms energy: -70.363293 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -176.969065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.036166 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -60.219 Base-Backbone interact. energy: 1.782 local terms energy: -64.159822 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -164.083190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.192360 (E_RNA) where: Base-Base interactions energy: -111.960 where: short stacking energy: -56.725 Base-Backbone interact. energy: -0.200 local terms energy: -52.031995 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -157.936184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.936184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.173565 (E_RNA) where: Base-Base interactions energy: -104.521 where: short stacking energy: -42.736 Base-Backbone interact. energy: -0.916 local terms energy: -52.736550 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -211.901251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.901251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.089194 (E_RNA) where: Base-Base interactions energy: -139.122 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.229 local terms energy: -72.738290 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -240.253286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.253286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.392473 (E_RNA) where: Base-Base interactions energy: -163.189 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.059 local terms energy: -77.145244 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -227.836837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.896314 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.315 local terms energy: -66.519548 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -229.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.433472 (E_RNA) where: Base-Base interactions energy: -147.638 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.576 local terms energy: -81.219210 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -209.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.760352 (E_RNA) where: Base-Base interactions energy: -136.166 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.041 local terms energy: -73.552989 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -174.061068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.061068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079061 (E_RNA) where: Base-Base interactions energy: -116.779 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.507 local terms energy: -56.793712 where: bonds (distance) C4'-P energy: -6.650 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -196.625757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630333 (E_RNA) where: Base-Base interactions energy: -128.998 where: short stacking energy: -60.956 Base-Backbone interact. energy: -0.070 local terms energy: -67.562026 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -161.323476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.323476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.365748 (E_RNA) where: Base-Base interactions energy: -109.179 where: short stacking energy: -37.909 Base-Backbone interact. energy: 0.976 local terms energy: -53.162841 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -174.138263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.138263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.303721 (E_RNA) where: Base-Base interactions energy: -111.826 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.256 local terms energy: -62.221195 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -136.298287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.298287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.420390 (E_RNA) where: Base-Base interactions energy: -75.970 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.107 local terms energy: -60.343634 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -246.268618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.268618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.467826 (E_RNA) where: Base-Base interactions energy: -164.567 where: short stacking energy: -69.875 Base-Backbone interact. energy: -0.395 local terms energy: -81.505592 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -228.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.461747 (E_RNA) where: Base-Base interactions energy: -145.644 where: short stacking energy: -74.007 Base-Backbone interact. energy: -0.030 local terms energy: -82.787127 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -238.568625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.568625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.755068 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.268 local terms energy: -77.622841 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -216.312614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.091347 (E_RNA) where: Base-Base interactions energy: -150.609 where: short stacking energy: -64.069 Base-Backbone interact. energy: 0.786 local terms energy: -67.268824 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -16.392 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -200.878117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.878117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046993 (E_RNA) where: Base-Base interactions energy: -125.054 where: short stacking energy: -66.045 Base-Backbone interact. energy: 0.228 local terms energy: -76.221035 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -195.224696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.224696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.224696 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -60.789 Base-Backbone interact. energy: -0.359 local terms energy: -70.586942 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -194.449937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.449937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.514059 (E_RNA) where: Base-Base interactions energy: -121.534 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.138 local terms energy: -72.842112 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -162.492113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.492113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.645040 (E_RNA) where: Base-Base interactions energy: -98.050 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.140 local terms energy: -64.455372 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -160.698828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.698828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.721773 (E_RNA) where: Base-Base interactions energy: -99.278 where: short stacking energy: -50.228 Base-Backbone interact. energy: -1.502 local terms energy: -59.942123 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -165.573113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.573113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.626633 (E_RNA) where: Base-Base interactions energy: -106.624 where: short stacking energy: -46.213 Base-Backbone interact. energy: 1.292 local terms energy: -60.294094 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -257.146951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.146951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.271339 (E_RNA) where: Base-Base interactions energy: -176.303 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.235 local terms energy: -80.733274 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -226.840267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.840267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.840267 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -77.131 Base-Backbone interact. energy: 0.186 local terms energy: -80.995393 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -238.322970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.322970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.451420 (E_RNA) where: Base-Base interactions energy: -167.945 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.033 local terms energy: -70.473179 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -219.905553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.967186 (E_RNA) where: Base-Base interactions energy: -149.511 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.499 local terms energy: -69.957084 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -188.033157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.033157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.037803 (E_RNA) where: Base-Base interactions energy: -119.863 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.465 local terms energy: -67.709804 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -200.986579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.986579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.232976 (E_RNA) where: Base-Base interactions energy: -131.529 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.846 local terms energy: -68.858181 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -208.569512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569512 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -62.518 Base-Backbone interact. energy: -0.008 local terms energy: -80.176828 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -146.868440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.868440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.954785 (E_RNA) where: Base-Base interactions energy: -87.933 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.281 local terms energy: -58.740899 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -168.191876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.191876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.415892 (E_RNA) where: Base-Base interactions energy: -105.918 where: short stacking energy: -48.525 Base-Backbone interact. energy: 0.091 local terms energy: -62.588931 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -180.564006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.564006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.564006 (E_RNA) where: Base-Base interactions energy: -119.092 where: short stacking energy: -56.516 Base-Backbone interact. energy: 0.340 local terms energy: -61.811900 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -239.685020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.685020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.141213 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.255 local terms energy: -81.018328 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -251.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401543 (E_RNA) where: Base-Base interactions energy: -163.334 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.011 local terms energy: -89.057168 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -230.576080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.576080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.613932 (E_RNA) where: Base-Base interactions energy: -155.354 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.094 local terms energy: -75.165712 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -218.201632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.201632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474015 (E_RNA) where: Base-Base interactions energy: -148.499 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.596 local terms energy: -69.378579 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -201.440719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.440719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.440719 (E_RNA) where: Base-Base interactions energy: -136.319 where: short stacking energy: -68.194 Base-Backbone interact. energy: 1.392 local terms energy: -66.514310 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -201.216782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.216782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.304758 (E_RNA) where: Base-Base interactions energy: -128.634 where: short stacking energy: -67.843 Base-Backbone interact. energy: -0.331 local terms energy: -72.339234 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -206.513771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.513771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.703963 (E_RNA) where: Base-Base interactions energy: -138.713 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.000 local terms energy: -67.990912 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -201.936626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.936626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.274845 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.083 local terms energy: -69.245261 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -163.738504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.738504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.116527 (E_RNA) where: Base-Base interactions energy: -112.589 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.223 local terms energy: -51.303752 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -6.905 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -10.097 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -149.160204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.160204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.736858 (E_RNA) where: Base-Base interactions energy: -91.023 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.872 local terms energy: -57.842298 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.577 (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: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -240.792668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.792668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820116 (E_RNA) where: Base-Base interactions energy: -163.641 where: short stacking energy: -73.391 Base-Backbone interact. energy: -0.580 local terms energy: -76.599745 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -234.824397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.824397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900695 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.003 local terms energy: -74.796928 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -228.178440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.178440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.539609 (E_RNA) where: Base-Base interactions energy: -149.147 where: short stacking energy: -66.768 Base-Backbone interact. energy: -0.072 local terms energy: -79.319884 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -235.479664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.479664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.614792 (E_RNA) where: Base-Base interactions energy: -157.918 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.593 local terms energy: -77.104079 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -206.337536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.337536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.243644 (E_RNA) where: Base-Base interactions energy: -133.012 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.244 local terms energy: -73.988424 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -193.603367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.603367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.010580 (E_RNA) where: Base-Base interactions energy: -132.884 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.294 local terms energy: -60.832385 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -8.415 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -19.232 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -200.517348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.539605 (E_RNA) where: Base-Base interactions energy: -127.655 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.040 local terms energy: -72.844826 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -202.450550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.450550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.652544 (E_RNA) where: Base-Base interactions energy: -134.372 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.002 local terms energy: -68.279032 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -154.707515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.707515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.145712 (E_RNA) where: Base-Base interactions energy: -86.876 where: short stacking energy: -43.881 Base-Backbone interact. energy: -0.848 local terms energy: -67.421670 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -167.216614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.216614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.506257 (E_RNA) where: Base-Base interactions energy: -105.825 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.075 local terms energy: -61.605696 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -244.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.434877 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.005 local terms energy: -78.351717 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -211.626011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.626011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.976480 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.210 local terms energy: -77.094293 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -230.248320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.248320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.307778 (E_RNA) where: Base-Base interactions energy: -156.714 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.350 local terms energy: -73.244107 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -220.491926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.491926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.578795 (E_RNA) where: Base-Base interactions energy: -143.250 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.251 local terms energy: -77.077412 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -199.381838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.381838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.566644 (E_RNA) where: Base-Base interactions energy: -127.166 where: short stacking energy: -62.471 Base-Backbone interact. energy: -0.047 local terms energy: -72.354338 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -217.568348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.827423 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -61.080 Base-Backbone interact. energy: -0.003 local terms energy: -73.027708 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -196.977925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.977925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.162907 (E_RNA) where: Base-Base interactions energy: -127.133 where: short stacking energy: -59.205 Base-Backbone interact. energy: -1.468 local terms energy: -68.562332 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -177.469624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.469624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.482822 (E_RNA) where: Base-Base interactions energy: -117.240 where: short stacking energy: -50.023 Base-Backbone interact. energy: 1.728 local terms energy: -61.970322 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -177.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.870279 (E_RNA) where: Base-Base interactions energy: -115.803 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.191 local terms energy: -61.876526 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -156.954220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.954220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.007680 (E_RNA) where: Base-Base interactions energy: -106.471 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.786 local terms energy: -49.750632 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -242.422433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.422433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.976467 (E_RNA) where: Base-Base interactions energy: -162.355 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.000 local terms energy: -80.621624 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -223.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955079 (E_RNA) where: Base-Base interactions energy: -143.846 where: short stacking energy: -72.639 Base-Backbone interact. energy: -0.615 local terms energy: -79.493720 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -219.123678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.123678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.216170 (E_RNA) where: Base-Base interactions energy: -139.140 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.018 local terms energy: -80.057615 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -210.244605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.244605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.256465 (E_RNA) where: Base-Base interactions energy: -138.534 where: short stacking energy: -61.586 Base-Backbone interact. energy: 0.414 local terms energy: -72.136284 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -195.951250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.951250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.041675 (E_RNA) where: Base-Base interactions energy: -127.740 where: short stacking energy: -51.675 Base-Backbone interact. energy: -0.117 local terms energy: -68.184920 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -212.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.826650 (E_RNA) where: Base-Base interactions energy: -141.890 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.082 local terms energy: -70.854377 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -192.371435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.371435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.238837 (E_RNA) where: Base-Base interactions energy: -120.954 where: short stacking energy: -61.655 Base-Backbone interact. energy: -0.387 local terms energy: -71.897577 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -191.653355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.653355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.462558 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.045 local terms energy: -60.289610 where: bonds (distance) C4'-P energy: -8.922 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -12.459 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -180.322031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.322031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.355097 (E_RNA) where: Base-Base interactions energy: -118.329 where: short stacking energy: -57.295 Base-Backbone interact. energy: 1.913 local terms energy: -63.939239 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -151.313097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.313097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.377793 (E_RNA) where: Base-Base interactions energy: -89.662 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.568 local terms energy: -61.148214 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -229.906294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996431 (E_RNA) where: Base-Base interactions energy: -152.609 where: short stacking energy: -69.618 Base-Backbone interact. energy: -1.334 local terms energy: -76.053265 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -220.354100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.354100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.470712 (E_RNA) where: Base-Base interactions energy: -150.219 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.200 local terms energy: -70.051634 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -223.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.754937 (E_RNA) where: Base-Base interactions energy: -146.710 where: short stacking energy: -68.415 Base-Backbone interact. energy: -0.001 local terms energy: -77.044111 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -215.812907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.812907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.387339 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.294 local terms energy: -66.462648 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -236.737234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.737234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.951223 (E_RNA) where: Base-Base interactions energy: -152.742 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.447 local terms energy: -83.762530 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -212.778653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.778653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.913973 (E_RNA) where: Base-Base interactions energy: -138.995 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.047 local terms energy: -73.872061 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -191.818210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.915105 (E_RNA) where: Base-Base interactions energy: -120.850 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.030 local terms energy: -71.034884 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -186.923181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.923181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.978726 (E_RNA) where: Base-Base interactions energy: -119.526 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.134 local terms energy: -67.319239 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -159.194416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.194416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.380868 (E_RNA) where: Base-Base interactions energy: -102.916 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.480 local terms energy: -55.984960 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -144.479366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.479366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.643441 (E_RNA) where: Base-Base interactions energy: -83.007 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.657 local terms energy: -60.979032 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -243.486811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.486811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.710799 (E_RNA) where: Base-Base interactions energy: -159.612 where: short stacking energy: -64.198 Base-Backbone interact. energy: -0.035 local terms energy: -84.064471 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -223.397428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.397428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.611877 (E_RNA) where: Base-Base interactions energy: -145.697 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.108 local terms energy: -77.806956 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -217.232711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232711 (E_RNA) where: Base-Base interactions energy: -137.212 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.290 local terms energy: -79.730982 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -216.937240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.431624 (E_RNA) where: Base-Base interactions energy: -144.564 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.281 local terms energy: -72.587215 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -206.088102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.088102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200572 (E_RNA) where: Base-Base interactions energy: -135.656 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.078 local terms energy: -70.466114 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -205.324735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.324735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.432737 (E_RNA) where: Base-Base interactions energy: -130.953 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.892 local terms energy: -73.587624 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -200.268796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.268796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.275573 (E_RNA) where: Base-Base interactions energy: -132.185 where: short stacking energy: -64.138 Base-Backbone interact. energy: 0.348 local terms energy: -68.438584 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -178.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.315789 (E_RNA) where: Base-Base interactions energy: -109.538 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.193 local terms energy: -69.584068 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -157.774825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.872450 (E_RNA) where: Base-Base interactions energy: -102.316 where: short stacking energy: -51.220 Base-Backbone interact. energy: -0.161 local terms energy: -55.394960 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -1.762 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -149.542822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.542822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.571370 (E_RNA) where: Base-Base interactions energy: -87.301 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.277 local terms energy: -61.993729 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -229.728630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.728630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.098631 (E_RNA) where: Base-Base interactions energy: -150.367 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.050 local terms energy: -79.680926 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -233.747260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.747260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.875225 (E_RNA) where: Base-Base interactions energy: -155.474 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.729 local terms energy: -77.672201 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -222.737117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.737117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.285356 (E_RNA) where: Base-Base interactions energy: -141.752 where: short stacking energy: -60.972 Base-Backbone interact. energy: -0.180 local terms energy: -81.352882 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -234.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.372551 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -63.477 Base-Backbone interact. energy: -0.105 local terms energy: -74.041322 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -212.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.399838 (E_RNA) where: Base-Base interactions energy: -146.760 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.008 local terms energy: -66.632053 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.586 (S_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: 462 Temperature: 1.150000 Total energy: -208.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.395492 (E_RNA) where: Base-Base interactions energy: -140.960 where: short stacking energy: -69.088 Base-Backbone interact. energy: -0.274 local terms energy: -67.161292 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -187.741659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.741659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.812231 (E_RNA) where: Base-Base interactions energy: -118.396 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.003 local terms energy: -69.413903 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -192.197665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.215072 (E_RNA) where: Base-Base interactions energy: -125.681 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.070 local terms energy: -66.463327 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -183.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.700260 (E_RNA) where: Base-Base interactions energy: -114.560 where: short stacking energy: -55.950 Base-Backbone interact. energy: 0.117 local terms energy: -69.256409 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -149.210469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.210469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.237249 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.241 local terms energy: -46.032173 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -5.362 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -229.942733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.942733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.038747 (E_RNA) where: Base-Base interactions energy: -153.633 where: short stacking energy: -67.964 Base-Backbone interact. energy: 0.338 local terms energy: -76.743526 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -237.843726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.056775 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.034 local terms energy: -75.566259 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -240.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.300536 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.667 local terms energy: -78.367683 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -214.243096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.555681 (E_RNA) where: Base-Base interactions energy: -143.125 where: short stacking energy: -53.578 Base-Backbone interact. energy: -0.177 local terms energy: -71.253666 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -205.523672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.523672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.540428 (E_RNA) where: Base-Base interactions energy: -130.060 where: short stacking energy: -64.261 Base-Backbone interact. energy: -0.003 local terms energy: -75.477041 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -189.681764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.681764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.723772 (E_RNA) where: Base-Base interactions energy: -125.697 where: short stacking energy: -59.936 Base-Backbone interact. energy: 0.659 local terms energy: -64.685123 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -184.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.094046 (E_RNA) where: Base-Base interactions energy: -124.942 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.205 local terms energy: -59.946961 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -179.432508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.530741 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.139 local terms energy: -59.868224 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -159.700130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.700130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.714287 (E_RNA) where: Base-Base interactions energy: -106.993 where: short stacking energy: -49.020 Base-Backbone interact. energy: -0.174 local terms energy: -52.547261 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -2.724 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -161.169296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.169296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219197 (E_RNA) where: Base-Base interactions energy: -106.034 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.287 local terms energy: -54.898224 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -244.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.890139 (E_RNA) where: Base-Base interactions energy: -163.061 where: short stacking energy: -81.186 Base-Backbone interact. energy: -1.280 local terms energy: -80.549020 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -234.756375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.756375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.109592 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.340 local terms energy: -79.094516 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -215.115442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.115442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.248913 (E_RNA) where: Base-Base interactions energy: -143.540 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.527 local terms energy: -71.181313 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -231.660759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.660759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.033936 (E_RNA) where: Base-Base interactions energy: -155.635 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.077 local terms energy: -76.321959 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -205.664005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.664005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.027293 (E_RNA) where: Base-Base interactions energy: -129.260 where: short stacking energy: -58.800 Base-Backbone interact. energy: -0.095 local terms energy: -76.672301 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -184.460863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.460863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.981817 (E_RNA) where: Base-Base interactions energy: -113.825 where: short stacking energy: -53.605 Base-Backbone interact. energy: -0.444 local terms energy: -70.713596 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.521 (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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -191.134330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.134330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.170136 (E_RNA) where: Base-Base interactions energy: -118.847 where: short stacking energy: -58.848 Base-Backbone interact. energy: 0.958 local terms energy: -73.280672 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -173.877179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.877179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.146584 (E_RNA) where: Base-Base interactions energy: -107.656 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.019 local terms energy: -66.472207 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -170.421888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.421888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.605029 (E_RNA) where: Base-Base interactions energy: -109.341 where: short stacking energy: -59.162 Base-Backbone interact. energy: -0.079 local terms energy: -61.185601 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -174.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.011844 (E_RNA) where: Base-Base interactions energy: -114.042 where: short stacking energy: -53.261 Base-Backbone interact. energy: -0.105 local terms energy: -59.863998 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -243.816997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.816997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.255346 (E_RNA) where: Base-Base interactions energy: -158.068 where: short stacking energy: -70.059 Base-Backbone interact. energy: -1.608 local terms energy: -84.579349 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -239.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.811446 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.019 local terms energy: -82.737495 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -212.547568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.547568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.576768 (E_RNA) where: Base-Base interactions energy: -135.757 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.804 local terms energy: -76.015143 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -225.142870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.142870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.543636 (E_RNA) where: Base-Base interactions energy: -143.430 where: short stacking energy: -62.864 Base-Backbone interact. energy: -1.369 local terms energy: -80.744503 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -224.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998543 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.019 local terms energy: -72.293923 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -208.742647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.742647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.299461 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -59.417 Base-Backbone interact. energy: -0.002 local terms energy: -72.507283 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -187.947207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.947207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.020489 (E_RNA) where: Base-Base interactions energy: -120.977 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.359 local terms energy: -66.684125 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -186.453533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.453533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.597022 (E_RNA) where: Base-Base interactions energy: -121.524 where: short stacking energy: -49.783 Base-Backbone interact. energy: 0.936 local terms energy: -66.008729 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -148.144141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.144141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.298599 (E_RNA) where: Base-Base interactions energy: -95.999 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.926 local terms energy: -51.373949 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -160.214965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.214965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.237435 (E_RNA) where: Base-Base interactions energy: -93.988 where: short stacking energy: -42.084 Base-Backbone interact. energy: -0.169 local terms energy: -66.079952 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -245.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.422670 (E_RNA) where: Base-Base interactions energy: -165.767 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.092 local terms energy: -79.563122 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -232.693866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.693866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.054407 (E_RNA) where: Base-Base interactions energy: -152.759 where: short stacking energy: -77.394 Base-Backbone interact. energy: -1.590 local terms energy: -78.705112 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -236.465795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.465795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.958679 (E_RNA) where: Base-Base interactions energy: -152.499 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.634 local terms energy: -83.825478 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -215.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.924876 (E_RNA) where: Base-Base interactions energy: -142.998 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.028 local terms energy: -72.898182 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -225.058386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.058386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.335569 (E_RNA) where: Base-Base interactions energy: -153.109 where: short stacking energy: -64.513 Base-Backbone interact. energy: -0.069 local terms energy: -72.157668 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -197.859439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.859439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.338721 (E_RNA) where: Base-Base interactions energy: -125.605 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.028 local terms energy: -72.705969 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -187.839553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.839553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.926061 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.001 local terms energy: -68.787113 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -189.012090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.012090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.012090 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.645 local terms energy: -62.756317 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -173.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.109114 (E_RNA) where: Base-Base interactions energy: -111.921 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.125 local terms energy: -61.062844 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -144.126572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.126572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.126572 (E_RNA) where: Base-Base interactions energy: -88.468 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.007 local terms energy: -55.650848 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -244.690080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.690080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.993929 (E_RNA) where: Base-Base interactions energy: -165.172 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.568 local terms energy: -79.253303 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -242.915251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.915251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.242121 (E_RNA) where: Base-Base interactions energy: -157.885 where: short stacking energy: -79.036 Base-Backbone interact. energy: -2.689 local terms energy: -82.668248 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -225.752194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.752194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.004765 (E_RNA) where: Base-Base interactions energy: -158.529 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.050 local terms energy: -67.426347 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -224.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.694617 (E_RNA) where: Base-Base interactions energy: -145.090 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.004 local terms energy: -79.600462 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -196.613799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.613799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.665784 (E_RNA) where: Base-Base interactions energy: -127.550 where: short stacking energy: -52.572 Base-Backbone interact. energy: -0.267 local terms energy: -68.848658 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -205.611034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.611034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.788645 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.064 local terms energy: -77.364148 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -178.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145686 (E_RNA) where: Base-Base interactions energy: -119.086 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.021 local terms energy: -59.039156 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -173.240837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.240837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309729 (E_RNA) where: Base-Base interactions energy: -112.437 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.001 local terms energy: -60.871532 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -174.291910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.291910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.291910 (E_RNA) where: Base-Base interactions energy: -109.477 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.681 local terms energy: -64.134127 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -154.144768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.144768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.818482 (E_RNA) where: Base-Base interactions energy: -97.010 where: short stacking energy: -41.300 Base-Backbone interact. energy: 2.133 local terms energy: -59.942232 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -250.034409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.034409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.308753 (E_RNA) where: Base-Base interactions energy: -169.694 where: short stacking energy: -74.195 Base-Backbone interact. energy: -0.323 local terms energy: -80.291022 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -242.753335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.753335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.931658 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -65.145 Base-Backbone interact. energy: 0.008 local terms energy: -79.418460 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -229.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.107420 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.335 local terms energy: -71.575772 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.489 (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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -221.409009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.409009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.580944 (E_RNA) where: Base-Base interactions energy: -146.992 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.171 local terms energy: -74.418521 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -199.691903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.691903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.762315 (E_RNA) where: Base-Base interactions energy: -125.642 where: short stacking energy: -55.516 Base-Backbone interact. energy: -1.445 local terms energy: -72.674946 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -169.420073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.420073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.467956 (E_RNA) where: Base-Base interactions energy: -100.721 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.962 local terms energy: -67.785086 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -184.784830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.784830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.900055 (E_RNA) where: Base-Base interactions energy: -119.746 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.819 local terms energy: -64.334649 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -157.038967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.038967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.101883 (E_RNA) where: Base-Base interactions energy: -95.059 where: short stacking energy: -39.874 Base-Backbone interact. energy: -1.629 local terms energy: -60.413820 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -178.011669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.011669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.034791 (E_RNA) where: Base-Base interactions energy: -109.608 where: short stacking energy: -46.759 Base-Backbone interact. energy: -0.100 local terms energy: -68.327303 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -169.012974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.015251 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.058 local terms energy: -67.644853 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -245.317795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.317795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841759 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.122 local terms energy: -81.316249 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. 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: -240.780351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.780351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.913452 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -66.342 Base-Backbone interact. energy: -1.023 local terms energy: -79.480391 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -236.576472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.576472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.623922 (E_RNA) where: Base-Base interactions energy: -161.818 where: short stacking energy: -57.264 Base-Backbone interact. energy: -0.071 local terms energy: -74.735542 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -232.513662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.673628 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.073 local terms energy: -79.360097 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -202.164758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.164758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.165990 (E_RNA) where: Base-Base interactions energy: -135.744 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.295 local terms energy: -66.127235 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -10.447 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -190.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.427768 (E_RNA) where: Base-Base interactions energy: -118.350 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.009 local terms energy: -73.067954 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -168.743641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.743641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.778253 (E_RNA) where: Base-Base interactions energy: -105.258 where: short stacking energy: -48.516 Base-Backbone interact. energy: -0.213 local terms energy: -63.306726 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -178.675705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.675705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.855343 (E_RNA) where: Base-Base interactions energy: -113.503 where: short stacking energy: -46.935 Base-Backbone interact. energy: -1.087 local terms energy: -64.265345 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -161.297802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.297802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.297802 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -35.585 Base-Backbone interact. energy: -0.796 local terms energy: -59.142416 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -161.659301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.659301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.988071 (E_RNA) where: Base-Base interactions energy: -100.668 where: short stacking energy: -46.665 Base-Backbone interact. energy: -0.204 local terms energy: -61.115339 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -248.885104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.885104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.600471 (E_RNA) where: Base-Base interactions energy: -166.785 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.046 local terms energy: -82.769445 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -239.856139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.856139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.031990 (E_RNA) where: Base-Base interactions energy: -159.858 where: short stacking energy: -70.549 Base-Backbone interact. energy: -2.649 local terms energy: -77.525662 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -229.897200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.415547 (E_RNA) where: Base-Base interactions energy: -154.859 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.043 local terms energy: -75.513410 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -232.011080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.011080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.465228 (E_RNA) where: Base-Base interactions energy: -155.616 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.399 local terms energy: -76.449766 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -216.807059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.918188 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.077 local terms energy: -78.892476 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -201.925686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.517767 (E_RNA) where: Base-Base interactions energy: -136.088 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.062 local terms energy: -66.367728 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -187.072516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.072516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.136259 (E_RNA) where: Base-Base interactions energy: -123.222 where: short stacking energy: -55.335 Base-Backbone interact. energy: -0.022 local terms energy: -63.891967 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -173.268528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.268528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.280699 (E_RNA) where: Base-Base interactions energy: -106.503 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.487 local terms energy: -66.290020 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -178.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.744818 (E_RNA) where: Base-Base interactions energy: -114.453 where: short stacking energy: -46.260 Base-Backbone interact. energy: -0.169 local terms energy: -64.123438 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -148.033216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.033216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.323382 (E_RNA) where: Base-Base interactions energy: -90.172 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.117 local terms energy: -58.033779 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -240.323397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.323397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.624391 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -64.080 Base-Backbone interact. energy: -0.383 local terms energy: -74.650554 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -236.067239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.067239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.107504 (E_RNA) where: Base-Base interactions energy: -154.926 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.126 local terms energy: -81.054770 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -240.201105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.201105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.262041 (E_RNA) where: Base-Base interactions energy: -159.787 where: short stacking energy: -72.875 Base-Backbone interact. energy: 0.580 local terms energy: -81.055853 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -233.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742597 (E_RNA) where: Base-Base interactions energy: -155.831 where: short stacking energy: -70.955 Base-Backbone interact. energy: -1.364 local terms energy: -76.547046 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -226.355709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.355709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.355709 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.051 local terms energy: -76.640609 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -200.922792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.922792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.995031 (E_RNA) where: Base-Base interactions energy: -127.642 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.079 local terms energy: -73.273622 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -174.796419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.796419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.827429 (E_RNA) where: Base-Base interactions energy: -117.436 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.127 local terms energy: -57.263915 where: bonds (distance) C4'-P energy: -8.445 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -184.714761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.714761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.848254 (E_RNA) where: Base-Base interactions energy: -117.968 where: short stacking energy: -58.091 Base-Backbone interact. energy: 0.186 local terms energy: -67.066166 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -149.745582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.745582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.765339 (E_RNA) where: Base-Base interactions energy: -90.283 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.109 local terms energy: -59.373358 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -177.549921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.549921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.591609 (E_RNA) where: Base-Base interactions energy: -113.981 where: short stacking energy: -53.594 Base-Backbone interact. energy: -0.012 local terms energy: -63.598498 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -242.019319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.019319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.327330 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.677 local terms energy: -80.169991 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -248.091945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.091945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.337684 (E_RNA) where: Base-Base interactions energy: -167.947 where: short stacking energy: -74.349 Base-Backbone interact. energy: -0.256 local terms energy: -80.134658 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -236.174793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.174793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.190713 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -70.807 Base-Backbone interact. energy: 0.117 local terms energy: -81.617337 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -242.870645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.870645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.180906 (E_RNA) where: Base-Base interactions energy: -156.574 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.636 local terms energy: -85.970577 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -224.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533002 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.442 local terms energy: -74.331695 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -222.589287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.589287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.250599 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.576 local terms energy: -66.264923 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -188.036825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.036825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.269094 (E_RNA) where: Base-Base interactions energy: -123.417 where: short stacking energy: -53.886 Base-Backbone interact. energy: -0.179 local terms energy: -64.672331 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -160.453535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.453535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.489199 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.070 local terms energy: -68.799995 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -161.564432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.564432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.580049 (E_RNA) where: Base-Base interactions energy: -93.690 where: short stacking energy: -42.392 Base-Backbone interact. energy: -0.137 local terms energy: -67.753123 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -163.470847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.470847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.554118 (E_RNA) where: Base-Base interactions energy: -104.383 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.017 local terms energy: -59.154591 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -250.133033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.133033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.664657 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -73.166 Base-Backbone interact. energy: -0.126 local terms energy: -80.771508 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -236.199785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.199785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.420376 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.110 local terms energy: -80.910905 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -238.178669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.178669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.423223 (E_RNA) where: Base-Base interactions energy: -159.745 where: short stacking energy: -70.516 Base-Backbone interact. energy: -1.115 local terms energy: -77.563478 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -233.366526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.366526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.564073 (E_RNA) where: Base-Base interactions energy: -154.171 where: short stacking energy: -72.115 Base-Backbone interact. energy: -2.672 local terms energy: -76.721774 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -219.436956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.436956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.566132 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.759 local terms energy: -70.326869 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -225.092548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.092548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.232683 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.909 local terms energy: -78.216336 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -192.346131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.346131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.411496 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -63.936 Base-Backbone interact. energy: -0.200 local terms energy: -66.501618 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -165.928791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.928791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.172646 (E_RNA) where: Base-Base interactions energy: -105.487 where: short stacking energy: -51.118 Base-Backbone interact. energy: -0.012 local terms energy: -60.673139 where: bonds (distance) C4'-P energy: -5.630 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -177.719646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.719646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.738901 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.553 local terms energy: -64.158396 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -149.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.832751 (E_RNA) where: Base-Base interactions energy: -97.671 where: short stacking energy: -43.378 Base-Backbone interact. energy: 1.178 local terms energy: -53.340144 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -249.246376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.469523 (E_RNA) where: Base-Base interactions energy: -169.298 where: short stacking energy: -75.903 Base-Backbone interact. energy: -0.002 local terms energy: -80.169412 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -230.465214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.465214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.540960 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.411 local terms energy: -76.046421 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -232.478189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.478189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577061 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -72.969 Base-Backbone interact. energy: -1.639 local terms energy: -79.498978 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -214.446275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.446275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.790011 (E_RNA) where: Base-Base interactions energy: -136.631 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.125 local terms energy: -78.033202 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -196.042968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.042968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.042968 (E_RNA) where: Base-Base interactions energy: -126.394 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.200 local terms energy: -69.448806 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -202.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.810553 (E_RNA) where: Base-Base interactions energy: -129.428 where: short stacking energy: -54.311 Base-Backbone interact. energy: 0.246 local terms energy: -73.628424 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -177.078678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.140454 (E_RNA) where: Base-Base interactions energy: -111.689 where: short stacking energy: -47.185 Base-Backbone interact. energy: 0.341 local terms energy: -65.792530 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -177.149446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.149446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.184377 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.700 local terms energy: -67.671467 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -154.068147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.068147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.220241 (E_RNA) where: Base-Base interactions energy: -95.516 where: short stacking energy: -46.904 Base-Backbone interact. energy: -0.096 local terms energy: -58.608476 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -158.585025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.585025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.694089 (E_RNA) where: Base-Base interactions energy: -98.222 where: short stacking energy: -47.890 Base-Backbone interact. energy: 0.251 local terms energy: -60.722760 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -240.038581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.038581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666940 (E_RNA) where: Base-Base interactions energy: -155.913 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.002 local terms energy: -84.751686 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -242.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.223697 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.198 local terms energy: -81.680375 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -234.983525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.983525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.018330 (E_RNA) where: Base-Base interactions energy: -157.411 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.398 local terms energy: -77.209321 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -220.336341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.336341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.511110 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -60.146 Base-Backbone interact. energy: 0.463 local terms energy: -74.295943 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -214.678267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.678267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756429 (E_RNA) where: Base-Base interactions energy: -139.627 where: short stacking energy: -72.477 Base-Backbone interact. energy: -0.669 local terms energy: -74.460520 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -205.220307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.220307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.557859 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.086 local terms energy: -69.748818 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -168.677273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.677273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.876593 (E_RNA) where: Base-Base interactions energy: -106.450 where: short stacking energy: -51.537 Base-Backbone interact. energy: 0.709 local terms energy: -63.136244 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -156.587594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.587594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.643756 (E_RNA) where: Base-Base interactions energy: -87.952 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.332 local terms energy: -68.359091 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -192.299560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.345153 (E_RNA) where: Base-Base interactions energy: -134.912 where: short stacking energy: -63.836 Base-Backbone interact. energy: -0.228 local terms energy: -57.205180 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -158.645528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.645528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.750011 (E_RNA) where: Base-Base interactions energy: -101.150 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.512 local terms energy: -57.087980 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -250.086178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.086178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.509469 (E_RNA) where: Base-Base interactions energy: -172.514 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.290 local terms energy: -77.705450 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -230.011791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.011791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.471239 (E_RNA) where: Base-Base interactions energy: -151.710 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.003 local terms energy: -78.757848 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -232.573628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.573628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.811426 (E_RNA) where: Base-Base interactions energy: -153.359 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.010 local terms energy: -79.442892 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -225.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.276225 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.138 local terms energy: -77.503618 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -200.552621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.552621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.659624 (E_RNA) where: Base-Base interactions energy: -120.025 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.293 local terms energy: -80.341182 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -208.058843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.058843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.096201 (E_RNA) where: Base-Base interactions energy: -136.053 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.232 local terms energy: -71.810962 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -161.652755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.652755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.778625 (E_RNA) where: Base-Base interactions energy: -99.407 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.479 local terms energy: -61.892632 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -184.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.228555 (E_RNA) where: Base-Base interactions energy: -121.097 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.083 local terms energy: -63.048534 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -167.592584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.592584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.684223 (E_RNA) where: Base-Base interactions energy: -102.365 where: short stacking energy: -50.797 Base-Backbone interact. energy: -1.091 local terms energy: -64.228009 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -176.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.607512 (E_RNA) where: Base-Base interactions energy: -124.475 where: short stacking energy: -60.088 Base-Backbone interact. energy: -1.056 local terms energy: -51.076626 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -242.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.215399 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.541 local terms energy: -81.222419 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -243.060098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.373464 (E_RNA) where: Base-Base interactions energy: -162.695 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.587 local terms energy: -80.091450 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -223.365035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.379567 (E_RNA) where: Base-Base interactions energy: -154.231 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.214 local terms energy: -68.934617 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -225.384303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.384303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.538371 (E_RNA) where: Base-Base interactions energy: -145.421 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.224 local terms energy: -79.893877 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -207.724811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.724811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.724811 (E_RNA) where: Base-Base interactions energy: -137.437 where: short stacking energy: -57.295 Base-Backbone interact. energy: -1.294 local terms energy: -68.993229 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -202.915554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.915554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.926923 (E_RNA) where: Base-Base interactions energy: -130.499 where: short stacking energy: -66.202 Base-Backbone interact. energy: 1.107 local terms energy: -73.534613 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -183.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.991496 (E_RNA) where: Base-Base interactions energy: -115.712 where: short stacking energy: -57.825 Base-Backbone interact. energy: -2.269 local terms energy: -66.010450 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -179.506187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.506187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.506187 (E_RNA) where: Base-Base interactions energy: -116.482 where: short stacking energy: -45.668 Base-Backbone interact. energy: -0.067 local terms energy: -62.957720 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -182.218251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.218251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236458 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.342 local terms energy: -59.333094 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -165.598704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.598704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.842722 (E_RNA) where: Base-Base interactions energy: -107.344 where: short stacking energy: -42.006 Base-Backbone interact. energy: -0.020 local terms energy: -58.478177 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -248.395669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.395669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.658483 (E_RNA) where: Base-Base interactions energy: -161.696 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.294 local terms energy: -86.668651 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -239.591289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.848561 (E_RNA) where: Base-Base interactions energy: -158.058 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.664 local terms energy: -81.126487 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -210.757078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.202190 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.557 local terms energy: -71.050280 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -212.014900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309409 (E_RNA) where: Base-Base interactions energy: -144.514 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.686 local terms energy: -67.108673 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -207.050935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.095175 (E_RNA) where: Base-Base interactions energy: -130.694 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.440 local terms energy: -75.960908 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -172.989496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.989496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.007084 (E_RNA) where: Base-Base interactions energy: -108.471 where: short stacking energy: -48.441 Base-Backbone interact. energy: -0.236 local terms energy: -64.300468 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -188.254761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.254761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.286078 (E_RNA) where: Base-Base interactions energy: -124.491 where: short stacking energy: -58.406 Base-Backbone interact. energy: -1.211 local terms energy: -62.584225 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -166.684620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.684620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.744078 (E_RNA) where: Base-Base interactions energy: -98.626 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.026 local terms energy: -68.092290 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -176.989720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.989720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.135565 (E_RNA) where: Base-Base interactions energy: -119.403 where: short stacking energy: -51.063 Base-Backbone interact. energy: 1.121 local terms energy: -58.853968 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -153.861265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.861265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.900582 (E_RNA) where: Base-Base interactions energy: -100.400 where: short stacking energy: -38.749 Base-Backbone interact. energy: -0.033 local terms energy: -53.467010 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -9.649 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -254.158321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.158321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.522174 (E_RNA) where: Base-Base interactions energy: -169.421 where: short stacking energy: -73.318 Base-Backbone interact. energy: -0.009 local terms energy: -85.091678 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -241.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.994121 (E_RNA) where: Base-Base interactions energy: -158.349 where: short stacking energy: -69.808 Base-Backbone interact. energy: -0.001 local terms energy: -83.644042 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -228.401500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.401500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828513 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.605 local terms energy: -73.220666 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -209.611236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.611236 (E_RNA) where: Base-Base interactions energy: -134.329 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.029 local terms energy: -75.253214 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -205.234736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.234736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.234736 (E_RNA) where: Base-Base interactions energy: -129.375 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.087 local terms energy: -75.773053 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -182.243703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.243703 (E_RNA) where: Base-Base interactions energy: -113.661 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.046 local terms energy: -68.535981 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -195.609851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.609851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655968 (E_RNA) where: Base-Base interactions energy: -124.764 where: short stacking energy: -62.321 Base-Backbone interact. energy: -0.193 local terms energy: -70.698884 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -174.907088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.907088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.936456 (E_RNA) where: Base-Base interactions energy: -114.245 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.098 local terms energy: -60.593698 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -7.946 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -156.990041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.990041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.004892 (E_RNA) where: Base-Base interactions energy: -96.009 where: short stacking energy: -42.805 Base-Backbone interact. energy: -0.407 local terms energy: -60.588538 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -158.336187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.336187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.349220 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.178 local terms energy: -50.766849 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -245.569735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.569735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.691084 (E_RNA) where: Base-Base interactions energy: -165.841 where: short stacking energy: -68.855 Base-Backbone interact. energy: -0.127 local terms energy: -79.723088 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -242.323976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.323976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.364366 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -71.468 Base-Backbone interact. energy: 0.001 local terms energy: -79.940489 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -236.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.253596 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -80.141 Base-Backbone interact. energy: 1.317 local terms energy: -74.315685 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -183.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272811 (E_RNA) where: Base-Base interactions energy: -106.203 where: short stacking energy: -50.972 Base-Backbone interact. energy: -0.342 local terms energy: -76.727824 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -183.574062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.574062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.800763 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -57.691 Base-Backbone interact. energy: -0.093 local terms energy: -72.948018 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -180.486147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.486147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.547821 (E_RNA) where: Base-Base interactions energy: -117.380 where: short stacking energy: -49.468 Base-Backbone interact. energy: -1.211 local terms energy: -61.957407 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -162.116555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.116555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.162446 (E_RNA) where: Base-Base interactions energy: -105.189 where: short stacking energy: -52.947 Base-Backbone interact. energy: -0.034 local terms energy: -56.939676 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -201.557703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.894537 (E_RNA) where: Base-Base interactions energy: -141.602 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.380 local terms energy: -59.912865 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -165.319089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.319089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.443981 (E_RNA) where: Base-Base interactions energy: -94.770 where: short stacking energy: -47.592 Base-Backbone interact. energy: -0.037 local terms energy: -70.637504 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -149.565054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.565054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.640381 (E_RNA) where: Base-Base interactions energy: -93.096 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.111 local terms energy: -56.433327 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -238.796487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.796487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.093045 (E_RNA) where: Base-Base interactions energy: -156.838 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.475 local terms energy: -81.780125 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -241.995628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.995628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.283043 (E_RNA) where: Base-Base interactions energy: -160.412 where: short stacking energy: -70.902 Base-Backbone interact. energy: -0.834 local terms energy: -81.037641 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -238.856522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.856522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.611992 (E_RNA) where: Base-Base interactions energy: -153.594 where: short stacking energy: -71.445 Base-Backbone interact. energy: -1.052 local terms energy: -84.966741 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -23.084 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -191.978232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.978232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.306416 (E_RNA) where: Base-Base interactions energy: -119.532 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.250 local terms energy: -72.524723 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -191.137755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.137755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277371 (E_RNA) where: Base-Base interactions energy: -123.196 where: short stacking energy: -53.217 Base-Backbone interact. energy: -0.170 local terms energy: -67.910572 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -171.235858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.235858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.467913 (E_RNA) where: Base-Base interactions energy: -106.664 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.491 local terms energy: -64.312706 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -162.478004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.478004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.615976 (E_RNA) where: Base-Base interactions energy: -108.575 where: short stacking energy: -46.695 Base-Backbone interact. energy: -0.554 local terms energy: -53.487257 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -176.702844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.702844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.855234 (E_RNA) where: Base-Base interactions energy: -111.674 where: short stacking energy: -53.400 Base-Backbone interact. energy: -2.361 local terms energy: -62.819313 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -178.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.657013 (E_RNA) where: Base-Base interactions energy: -120.236 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.161 local terms energy: -58.259878 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -9.366 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -159.867646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.867646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.878385 (E_RNA) where: Base-Base interactions energy: -101.120 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.150 local terms energy: -58.608078 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -243.359093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.359093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.698683 (E_RNA) where: Base-Base interactions energy: -163.172 where: short stacking energy: -70.659 Base-Backbone interact. energy: -0.449 local terms energy: -80.078536 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -238.307782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.307782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.519745 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -68.666 Base-Backbone interact. energy: -0.007 local terms energy: -82.789689 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -243.865704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.211651 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -77.023 Base-Backbone interact. energy: -0.036 local terms energy: -81.608257 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -183.325310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.325310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.420634 (E_RNA) where: Base-Base interactions energy: -115.411 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.168 local terms energy: -67.841265 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -182.231119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.231119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.331354 (E_RNA) where: Base-Base interactions energy: -123.324 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.274 local terms energy: -58.733158 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -171.853503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.853503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.948452 (E_RNA) where: Base-Base interactions energy: -109.201 where: short stacking energy: -49.583 Base-Backbone interact. energy: -0.050 local terms energy: -62.697562 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -181.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.645173 (E_RNA) where: Base-Base interactions energy: -112.602 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.473 local terms energy: -68.570754 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -167.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.291023 (E_RNA) where: Base-Base interactions energy: -105.984 where: short stacking energy: -47.400 Base-Backbone interact. energy: -0.036 local terms energy: -62.271159 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -153.785015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.785015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.817265 (E_RNA) where: Base-Base interactions energy: -97.787 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.724 local terms energy: -55.306081 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -173.476303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.476303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.790494 (E_RNA) where: Base-Base interactions energy: -115.741 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.094 local terms energy: -57.955148 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -241.069247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.069247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.106251 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -66.045 Base-Backbone interact. energy: -0.043 local terms energy: -80.357034 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -238.834176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.834176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.023264 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.003 local terms energy: -74.762608 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -229.079171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.079171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123719 (E_RNA) where: Base-Base interactions energy: -153.250 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.001 local terms energy: -75.872519 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -224.523391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.523391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.561843 (E_RNA) where: Base-Base interactions energy: -149.114 where: short stacking energy: -69.090 Base-Backbone interact. energy: -0.337 local terms energy: -75.111360 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -201.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405977 (E_RNA) where: Base-Base interactions energy: -119.805 where: short stacking energy: -62.473 Base-Backbone interact. energy: -0.002 local terms energy: -81.599233 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -208.549593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.549593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.039826 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.635 local terms energy: -68.459519 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -197.572168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.572168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.590234 (E_RNA) where: Base-Base interactions energy: -121.468 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.027 local terms energy: -76.095156 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -192.318238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.318238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.000530 (E_RNA) where: Base-Base interactions energy: -127.524 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.089 local terms energy: -65.387366 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.682 (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: 483 Temperature: 1.300000 Total energy: -163.382668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.382668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.399330 (E_RNA) where: Base-Base interactions energy: -97.377 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.362 local terms energy: -65.660743 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -157.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.982801 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.262 local terms energy: -56.563699 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -248.568240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.568240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226109 (E_RNA) where: Base-Base interactions energy: -169.038 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.707 local terms energy: -79.480405 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -24.113 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: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -235.906216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.906216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.216703 (E_RNA) where: Base-Base interactions energy: -163.128 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.008 local terms energy: -73.080310 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -220.018145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.553970 (E_RNA) where: Base-Base interactions energy: -147.840 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.029 local terms energy: -72.685350 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -213.492401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.492401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059484 (E_RNA) where: Base-Base interactions energy: -148.591 where: short stacking energy: -64.138 Base-Backbone interact. energy: -0.058 local terms energy: -65.411048 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -208.367038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.851263 (E_RNA) where: Base-Base interactions energy: -140.427 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.002 local terms energy: -68.422385 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -223.103297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.103297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.175974 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.025 local terms energy: -78.060337 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -189.672522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.672522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.729739 (E_RNA) where: Base-Base interactions energy: -124.154 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.095 local terms energy: -65.481036 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -167.909303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.909303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.909303 (E_RNA) where: Base-Base interactions energy: -108.409 where: short stacking energy: -53.061 Base-Backbone interact. energy: -0.806 local terms energy: -58.694506 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -169.640315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.640315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.456134 (E_RNA) where: Base-Base interactions energy: -107.352 where: short stacking energy: -47.145 Base-Backbone interact. energy: -0.170 local terms energy: -62.934061 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -1.248 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -150.513313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.513313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.664561 (E_RNA) where: Base-Base interactions energy: -93.256 where: short stacking energy: -43.362 Base-Backbone interact. energy: 0.253 local terms energy: -57.662461 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -243.824676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.824676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.977310 (E_RNA) where: Base-Base interactions energy: -159.993 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.009 local terms energy: -83.975185 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -241.801443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.801443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.120757 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -77.475 Base-Backbone interact. energy: 0.408 local terms energy: -82.643373 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -233.280835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.359856 (E_RNA) where: Base-Base interactions energy: -157.239 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.122 local terms energy: -75.998533 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -242.714081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.714081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.222492 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.248 local terms energy: -76.616733 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.508 (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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -222.149903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.149903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.601612 (E_RNA) where: Base-Base interactions energy: -149.462 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.003 local terms energy: -73.136635 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.452 (S_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: 485 Temperature: 1.150000 Total energy: -204.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091511 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.257 local terms energy: -73.646176 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -208.888772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.900326 (E_RNA) where: Base-Base interactions energy: -131.034 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.635 local terms energy: -77.231423 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -168.397807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.397807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.473456 (E_RNA) where: Base-Base interactions energy: -106.747 where: short stacking energy: -45.284 Base-Backbone interact. energy: 0.301 local terms energy: -62.028136 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -187.276348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.276348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.425856 (E_RNA) where: Base-Base interactions energy: -118.195 where: short stacking energy: -64.451 Base-Backbone interact. energy: -2.093 local terms energy: -67.138458 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -149.597908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.597908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.602918 (E_RNA) where: Base-Base interactions energy: -85.348 where: short stacking energy: -37.315 Base-Backbone interact. energy: -0.166 local terms energy: -64.088519 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -239.836702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.836702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.123143 (E_RNA) where: Base-Base interactions energy: -158.399 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.407 local terms energy: -81.316952 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -241.292985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.292985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.534052 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.460 local terms energy: -76.857576 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -239.531107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.531107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.736019 (E_RNA) where: Base-Base interactions energy: -154.155 where: short stacking energy: -68.365 Base-Backbone interact. energy: -0.001 local terms energy: -85.579499 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -222.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.901832 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -65.332 Base-Backbone interact. energy: -2.163 local terms energy: -72.859712 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -199.111439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111439 (E_RNA) where: Base-Base interactions energy: -124.411 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.481 local terms energy: -74.219141 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -209.643368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.643368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797388 (E_RNA) where: Base-Base interactions energy: -138.915 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.561 local terms energy: -70.321799 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -208.226819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.371367 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -62.652 Base-Backbone interact. energy: -0.467 local terms energy: -58.268143 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -180.192243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.192243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.404166 (E_RNA) where: Base-Base interactions energy: -108.576 where: short stacking energy: -59.119 Base-Backbone interact. energy: -0.116 local terms energy: -71.712558 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -170.715445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.715445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.727067 (E_RNA) where: Base-Base interactions energy: -98.119 where: short stacking energy: -42.838 Base-Backbone interact. energy: -1.496 local terms energy: -71.111720 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -171.136377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.136377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.183311 (E_RNA) where: Base-Base interactions energy: -102.735 where: short stacking energy: -46.947 Base-Backbone interact. energy: -0.244 local terms energy: -68.204258 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -233.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.270128 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.020 local terms energy: -82.255010 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -242.592505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.592505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.996107 (E_RNA) where: Base-Base interactions energy: -160.793 where: short stacking energy: -68.777 Base-Backbone interact. energy: -0.513 local terms energy: -81.690308 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -248.355130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.355130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.882851 (E_RNA) where: Base-Base interactions energy: -167.919 where: short stacking energy: -72.872 Base-Backbone interact. energy: -0.008 local terms energy: -80.956273 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -212.942415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.942415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.066622 (E_RNA) where: Base-Base interactions energy: -140.342 where: short stacking energy: -71.754 Base-Backbone interact. energy: 0.943 local terms energy: -73.667823 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -209.089682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.089682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.105545 (E_RNA) where: Base-Base interactions energy: -133.736 where: short stacking energy: -60.638 Base-Backbone interact. energy: -0.046 local terms energy: -75.322878 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -230.345383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.345383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.687072 (E_RNA) where: Base-Base interactions energy: -153.409 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.470 local terms energy: -76.807844 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -193.153102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.153102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.504884 (E_RNA) where: Base-Base interactions energy: -120.322 where: short stacking energy: -50.454 Base-Backbone interact. energy: -1.480 local terms energy: -71.702705 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -175.079124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.079124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.123970 (E_RNA) where: Base-Base interactions energy: -116.201 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.045 local terms energy: -58.877963 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -9.311 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -166.160440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.160440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.323841 (E_RNA) where: Base-Base interactions energy: -103.905 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.526 local terms energy: -61.892837 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -159.967000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.967000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.494949 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.901 local terms energy: -65.525961 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -246.268938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.268938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.669787 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.383 local terms energy: -83.716606 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -232.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078122 (E_RNA) where: Base-Base interactions energy: -153.846 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.064 local terms energy: -78.168122 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -233.817500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.817500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895906 (E_RNA) where: Base-Base interactions energy: -151.827 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.188 local terms energy: -81.880503 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -216.971853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.971853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.272691 (E_RNA) where: Base-Base interactions energy: -144.315 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.317 local terms energy: -72.640700 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -227.065042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.512159 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -53.960 Base-Backbone interact. energy: -0.025 local terms energy: -76.455970 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -196.064725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.064725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.106438 (E_RNA) where: Base-Base interactions energy: -126.552 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.069 local terms energy: -69.485214 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -188.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.203129 (E_RNA) where: Base-Base interactions energy: -118.022 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.172 local terms energy: -70.008629 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -176.167128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.167128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.301490 (E_RNA) where: Base-Base interactions energy: -110.548 where: short stacking energy: -50.085 Base-Backbone interact. energy: -0.249 local terms energy: -65.504915 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -177.554648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.554648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.566447 (E_RNA) where: Base-Base interactions energy: -106.706 where: short stacking energy: -59.182 Base-Backbone interact. energy: -0.178 local terms energy: -70.682080 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -159.165254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.165254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.227265 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.614 local terms energy: -56.003555 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -243.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.044239 (E_RNA) where: Base-Base interactions energy: -163.243 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.238 local terms energy: -80.563087 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -239.237939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.237939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.237939 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.001 local terms energy: -78.808163 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -231.584693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.584693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.964251 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.077 local terms energy: -72.950405 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -216.327855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.328947 (E_RNA) where: Base-Base interactions energy: -137.083 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.629 local terms energy: -78.617205 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -209.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.277389 (E_RNA) where: Base-Base interactions energy: -132.538 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.083 local terms energy: -76.656458 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -197.163448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.207665 (E_RNA) where: Base-Base interactions energy: -123.151 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.315 local terms energy: -73.741149 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -197.290256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.290256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.431680 (E_RNA) where: Base-Base interactions energy: -122.929 where: short stacking energy: -49.260 Base-Backbone interact. energy: -0.306 local terms energy: -74.197211 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -149.703294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.703294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.963441 (E_RNA) where: Base-Base interactions energy: -101.023 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.944 local terms energy: -47.996860 where: bonds (distance) C4'-P energy: -7.765 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -168.119003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.119003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.429426 (E_RNA) where: Base-Base interactions energy: -108.570 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.106 local terms energy: -59.753593 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -152.422248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.422248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.428851 (E_RNA) where: Base-Base interactions energy: -93.312 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.415 local terms energy: -58.702270 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -247.362062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.362062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666482 (E_RNA) where: Base-Base interactions energy: -170.389 where: short stacking energy: -67.425 Base-Backbone interact. energy: -0.102 local terms energy: -77.175117 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -240.845265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.845265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.820957 (E_RNA) where: Base-Base interactions energy: -156.574 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.435 local terms energy: -84.811547 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -213.017680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.017680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.088415 (E_RNA) where: Base-Base interactions energy: -131.088 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.175 local terms energy: -81.825588 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -220.737279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490210 (E_RNA) where: Base-Base interactions energy: -148.676 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.006 local terms energy: -72.808016 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -207.552473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.552473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.552473 (E_RNA) where: Base-Base interactions energy: -133.391 where: short stacking energy: -64.309 Base-Backbone interact. energy: -0.261 local terms energy: -73.901370 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -207.897910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.897910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.220196 (E_RNA) where: Base-Base interactions energy: -134.693 where: short stacking energy: -55.634 Base-Backbone interact. energy: 0.116 local terms energy: -73.643288 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -177.744600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.744600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.939044 (E_RNA) where: Base-Base interactions energy: -112.457 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.285 local terms energy: -65.197891 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -162.427648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.427648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.946541 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -35.689 Base-Backbone interact. energy: -0.319 local terms energy: -52.425087 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -177.036703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.036703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.284407 (E_RNA) where: Base-Base interactions energy: -114.653 where: short stacking energy: -55.207 Base-Backbone interact. energy: 1.672 local terms energy: -64.303484 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -158.593146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.593146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613216 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -43.178 Base-Backbone interact. energy: 1.818 local terms energy: -50.965265 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -246.233089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.233089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.581090 (E_RNA) where: Base-Base interactions energy: -163.609 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.058 local terms energy: -82.914702 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -241.510505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.510505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.817679 (E_RNA) where: Base-Base interactions energy: -159.549 where: short stacking energy: -74.249 Base-Backbone interact. energy: -0.003 local terms energy: -82.265923 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -229.265452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.332595 (E_RNA) where: Base-Base interactions energy: -151.358 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.093 local terms energy: -77.881240 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -232.381875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.381875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.982257 (E_RNA) where: Base-Base interactions energy: -156.550 where: short stacking energy: -66.554 Base-Backbone interact. energy: 1.599 local terms energy: -78.031476 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -222.442271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.442271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.850014 (E_RNA) where: Base-Base interactions energy: -151.642 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.746 local terms energy: -70.461374 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -190.191057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.191057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.191057 (E_RNA) where: Base-Base interactions energy: -124.083 where: short stacking energy: -56.569 Base-Backbone interact. energy: 1.039 local terms energy: -67.147303 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -196.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.572357 (E_RNA) where: Base-Base interactions energy: -121.764 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.005 local terms energy: -74.804122 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -162.813160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.813160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.813160 (E_RNA) where: Base-Base interactions energy: -103.742 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.002 local terms energy: -59.069885 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -191.490466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.490466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.849433 (E_RNA) where: Base-Base interactions energy: -123.362 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.071 local terms energy: -68.416272 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -178.589848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.589848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.867144 (E_RNA) where: Base-Base interactions energy: -124.335 where: short stacking energy: -58.453 Base-Backbone interact. energy: -0.115 local terms energy: -54.416822 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -241.150926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.364277 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.002 local terms energy: -75.447931 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -244.357226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.357226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.597702 (E_RNA) where: Base-Base interactions energy: -154.699 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.438 local terms energy: -89.460978 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -229.102239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.102239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137537 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.010 local terms energy: -83.369346 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -224.080181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.080181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.457732 (E_RNA) where: Base-Base interactions energy: -148.891 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.652 local terms energy: -74.914538 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -19.285 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: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -208.279030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.279030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.505677 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.071 local terms energy: -67.665027 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -202.182798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.182798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556186 (E_RNA) where: Base-Base interactions energy: -131.612 where: short stacking energy: -59.611 Base-Backbone interact. energy: -1.144 local terms energy: -69.799998 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -182.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.528444 (E_RNA) where: Base-Base interactions energy: -117.476 where: short stacking energy: -55.008 Base-Backbone interact. energy: -1.069 local terms energy: -63.982680 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -160.496916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.496916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.564431 (E_RNA) where: Base-Base interactions energy: -104.023 where: short stacking energy: -43.393 Base-Backbone interact. energy: -0.235 local terms energy: -56.306188 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -177.136251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.136251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.195680 (E_RNA) where: Base-Base interactions energy: -116.538 where: short stacking energy: -51.268 Base-Backbone interact. energy: -0.052 local terms energy: -60.605354 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -150.944041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.975766 (E_RNA) where: Base-Base interactions energy: -103.866 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.121 local terms energy: -46.988833 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -239.609623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.614232 (E_RNA) where: Base-Base interactions energy: -162.179 where: short stacking energy: -80.228 Base-Backbone interact. energy: -0.100 local terms energy: -77.335617 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -241.378907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.378907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.973612 (E_RNA) where: Base-Base interactions energy: -154.465 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.342 local terms energy: -87.166340 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -21.757 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: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -232.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.421245 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.003 local terms energy: -71.740799 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -211.282911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.282911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420768 (E_RNA) where: Base-Base interactions energy: -136.879 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.398 local terms energy: -74.143399 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -204.114299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.114299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.668319 (E_RNA) where: Base-Base interactions energy: -124.093 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.129 local terms energy: -80.446432 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -208.628473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.936994 (E_RNA) where: Base-Base interactions energy: -134.569 where: short stacking energy: -61.118 Base-Backbone interact. energy: 0.125 local terms energy: -74.493926 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -191.587635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.587635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.658594 (E_RNA) where: Base-Base interactions energy: -129.406 where: short stacking energy: -55.634 Base-Backbone interact. energy: -0.979 local terms energy: -61.273816 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -163.689713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.689713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.701791 (E_RNA) where: Base-Base interactions energy: -103.381 where: short stacking energy: -46.586 Base-Backbone interact. energy: -0.831 local terms energy: -59.490207 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -155.518240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.688084 (E_RNA) where: Base-Base interactions energy: -98.204 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.311 local terms energy: -57.172536 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -155.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.458074 (E_RNA) where: Base-Base interactions energy: -98.750 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.136 local terms energy: -56.571779 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -243.757287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.757287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.950037 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -66.988 Base-Backbone interact. energy: -0.125 local terms energy: -80.691069 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -236.602172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.602172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.604805 (E_RNA) where: Base-Base interactions energy: -154.383 where: short stacking energy: -75.911 Base-Backbone interact. energy: -0.520 local terms energy: -81.701186 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -226.421089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.421089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838689 (E_RNA) where: Base-Base interactions energy: -145.684 where: short stacking energy: -66.022 Base-Backbone interact. energy: -0.019 local terms energy: -81.135501 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -232.124594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.124594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.460605 (E_RNA) where: Base-Base interactions energy: -160.462 where: short stacking energy: -73.816 Base-Backbone interact. energy: -0.614 local terms energy: -71.384563 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -203.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.021073 (E_RNA) where: Base-Base interactions energy: -132.449 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.099 local terms energy: -71.472598 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -203.492176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.492176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.939643 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -60.766 Base-Backbone interact. energy: -0.707 local terms energy: -57.790066 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -186.274330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.274330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.274330 (E_RNA) where: Base-Base interactions energy: -114.129 where: short stacking energy: -58.851 Base-Backbone interact. energy: -0.433 local terms energy: -71.712213 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -169.805577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.805577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.916638 (E_RNA) where: Base-Base interactions energy: -103.203 where: short stacking energy: -50.217 Base-Backbone interact. energy: -0.098 local terms energy: -66.615380 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -8.505 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -160.387579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.387579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.969771 (E_RNA) where: Base-Base interactions energy: -105.060 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.132 local terms energy: -55.777846 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -156.638551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.638551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.768459 (E_RNA) where: Base-Base interactions energy: -94.905 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.337 local terms energy: -61.526966 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -242.950915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.147305 (E_RNA) where: Base-Base interactions energy: -155.966 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.026 local terms energy: -87.155162 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -238.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.269546 (E_RNA) where: Base-Base interactions energy: -157.282 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.658 local terms energy: -80.330315 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -212.556566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.575811 (E_RNA) where: Base-Base interactions energy: -134.543 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.049 local terms energy: -77.983877 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -233.476193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.476193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991521 (E_RNA) where: Base-Base interactions energy: -154.479 where: short stacking energy: -70.080 Base-Backbone interact. energy: -1.459 local terms energy: -78.054183 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -195.500462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.500462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.500462 (E_RNA) where: Base-Base interactions energy: -125.850 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.239 local terms energy: -69.411086 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -204.288146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.288146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.336451 (E_RNA) where: Base-Base interactions energy: -131.887 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.015 local terms energy: -72.434472 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -175.240671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.240671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.567246 (E_RNA) where: Base-Base interactions energy: -112.600 where: short stacking energy: -44.546 Base-Backbone interact. energy: -0.959 local terms energy: -62.007647 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -165.540472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.540472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.641589 (E_RNA) where: Base-Base interactions energy: -99.197 where: short stacking energy: -53.568 Base-Backbone interact. energy: -1.134 local terms energy: -65.310338 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -154.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.748312 (E_RNA) where: Base-Base interactions energy: -90.582 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.646 local terms energy: -63.520237 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -155.648454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.648454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.781790 (E_RNA) where: Base-Base interactions energy: -89.561 where: short stacking energy: -45.184 Base-Backbone interact. energy: -0.014 local terms energy: -66.206206 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -234.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.290502 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -70.345 Base-Backbone interact. energy: 0.871 local terms energy: -80.583329 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -227.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.312732 (E_RNA) where: Base-Base interactions energy: -150.550 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.299 local terms energy: -76.463427 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -229.587989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.587989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.870619 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.077 local terms energy: -71.530576 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -229.137201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.137201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.730860 (E_RNA) where: Base-Base interactions energy: -155.040 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.925 local terms energy: -73.765389 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -212.046195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.046195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.107547 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -57.538 Base-Backbone interact. energy: -1.012 local terms energy: -73.855312 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -205.659583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.659583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.897399 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.101 local terms energy: -75.498791 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -190.786848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.786848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.029567 (E_RNA) where: Base-Base interactions energy: -121.578 where: short stacking energy: -58.774 Base-Backbone interact. energy: -0.007 local terms energy: -69.444835 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -190.439977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.439977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.463805 (E_RNA) where: Base-Base interactions energy: -126.360 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.162 local terms energy: -63.941222 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -165.170470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.170470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.431470 (E_RNA) where: Base-Base interactions energy: -106.188 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.170 local terms energy: -59.073089 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -182.704435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.704435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.881140 (E_RNA) where: Base-Base interactions energy: -123.098 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.031 local terms energy: -59.751881 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -224.597272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.597272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639092 (E_RNA) where: Base-Base interactions energy: -141.442 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.002 local terms energy: -83.195923 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -240.872500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.872500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.068132 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.188 local terms energy: -71.840801 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -240.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.734363 (E_RNA) where: Base-Base interactions energy: -159.245 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.672 local terms energy: -80.816673 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -229.582149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.582149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.146626 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.180 local terms energy: -74.097337 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -198.864813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.946747 (E_RNA) where: Base-Base interactions energy: -134.521 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.523 local terms energy: -63.902147 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -193.185287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.185287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.185287 (E_RNA) where: Base-Base interactions energy: -122.698 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.218 local terms energy: -70.268696 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -194.339022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.571036 (E_RNA) where: Base-Base interactions energy: -123.086 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.413 local terms energy: -71.072019 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -172.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.688228 (E_RNA) where: Base-Base interactions energy: -110.707 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.548 local terms energy: -61.433944 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -11.607 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -152.644039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.644039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.670371 (E_RNA) where: Base-Base interactions energy: -97.183 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.080 local terms energy: -55.407261 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -149.921490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.921490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.397093 (E_RNA) where: Base-Base interactions energy: -92.334 where: short stacking energy: -49.080 Base-Backbone interact. energy: -0.101 local terms energy: -57.961774 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -8.705 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -235.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.598232 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.058 local terms energy: -81.473900 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -212.403084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.403084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.445419 (E_RNA) where: Base-Base interactions energy: -140.257 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.456 local terms energy: -71.731788 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -213.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.824199 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.523 local terms energy: -77.865774 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -225.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.607481 (E_RNA) where: Base-Base interactions energy: -153.993 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.065 local terms energy: -71.548878 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -229.259964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.259964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.361838 (E_RNA) where: Base-Base interactions energy: -153.869 where: short stacking energy: -68.467 Base-Backbone interact. energy: -1.485 local terms energy: -74.007962 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -212.843236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.843236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.881588 (E_RNA) where: Base-Base interactions energy: -143.568 where: short stacking energy: -61.758 Base-Backbone interact. energy: -0.150 local terms energy: -69.163832 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -182.629551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.629551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.246552 (E_RNA) where: Base-Base interactions energy: -121.459 where: short stacking energy: -54.590 Base-Backbone interact. energy: -0.329 local terms energy: -61.458568 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.617 (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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -186.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599532 (E_RNA) where: Base-Base interactions energy: -120.912 where: short stacking energy: -61.854 Base-Backbone interact. energy: -0.342 local terms energy: -65.345836 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -163.170798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.170798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.351974 (E_RNA) where: Base-Base interactions energy: -101.994 where: short stacking energy: -48.598 Base-Backbone interact. energy: -0.127 local terms energy: -61.230429 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -157.955418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.955418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.174594 (E_RNA) where: Base-Base interactions energy: -103.942 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.116 local terms energy: -54.115872 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -241.554484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.724299 (E_RNA) where: Base-Base interactions energy: -164.286 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.001 local terms energy: -77.437362 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -213.938430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.938430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.079693 (E_RNA) where: Base-Base interactions energy: -130.495 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.431 local terms energy: -83.153527 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -218.472468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.472468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.487933 (E_RNA) where: Base-Base interactions energy: -140.700 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.095 local terms energy: -77.692914 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -220.483084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.483084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.813418 (E_RNA) where: Base-Base interactions energy: -145.469 where: short stacking energy: -62.802 Base-Backbone interact. energy: -0.039 local terms energy: -75.305282 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -212.258515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.258515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.460910 (E_RNA) where: Base-Base interactions energy: -141.536 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.193 local terms energy: -70.732358 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -212.954159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.954159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.954159 (E_RNA) where: Base-Base interactions energy: -144.998 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.098 local terms energy: -67.858180 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -177.477558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.477558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.584588 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -45.031 Base-Backbone interact. energy: -0.869 local terms energy: -64.218692 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -178.575268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.575268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.638965 (E_RNA) where: Base-Base interactions energy: -112.103 where: short stacking energy: -50.945 Base-Backbone interact. energy: -0.321 local terms energy: -66.214679 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -172.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.514832 (E_RNA) where: Base-Base interactions energy: -117.359 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.169 local terms energy: -54.987069 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -163.256811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.256811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.592939 (E_RNA) where: Base-Base interactions energy: -107.709 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.662 local terms energy: -55.221450 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -8.702 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -236.156690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.156690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.238465 (E_RNA) where: Base-Base interactions energy: -163.530 where: short stacking energy: -62.873 Base-Backbone interact. energy: -0.767 local terms energy: -71.941801 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -216.059990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.059990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.117114 (E_RNA) where: Base-Base interactions energy: -144.493 where: short stacking energy: -65.623 Base-Backbone interact. energy: -1.039 local terms energy: -70.584415 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -215.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681152 (E_RNA) where: Base-Base interactions energy: -146.363 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.006 local terms energy: -69.312646 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -204.893160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.972156 (E_RNA) where: Base-Base interactions energy: -138.439 where: short stacking energy: -59.778 Base-Backbone interact. energy: -0.061 local terms energy: -66.472627 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -229.985223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.985223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.341580 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.232 local terms energy: -80.567140 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -204.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.899503 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -68.015 Base-Backbone interact. energy: -0.821 local terms energy: -76.949375 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -179.466499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.466499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.623167 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -54.782 Base-Backbone interact. energy: -0.337 local terms energy: -70.007872 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -168.589524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.589524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614853 (E_RNA) where: Base-Base interactions energy: -104.590 where: short stacking energy: -49.045 Base-Backbone interact. energy: 1.783 local terms energy: -65.807635 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -159.402526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.402526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.402935 (E_RNA) where: Base-Base interactions energy: -98.974 where: short stacking energy: -47.249 Base-Backbone interact. energy: -0.929 local terms energy: -59.500131 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -178.773654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.773654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.773654 (E_RNA) where: Base-Base interactions energy: -122.684 where: short stacking energy: -56.965 Base-Backbone interact. energy: -0.494 local terms energy: -55.596472 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -246.566956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.566956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.605705 (E_RNA) where: Base-Base interactions energy: -165.756 where: short stacking energy: -72.661 Base-Backbone interact. energy: -0.808 local terms energy: -80.042166 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -216.759093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.759093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.763475 (E_RNA) where: Base-Base interactions energy: -141.742 where: short stacking energy: -73.161 Base-Backbone interact. energy: -0.450 local terms energy: -74.571539 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -228.284113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.284113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.313311 (E_RNA) where: Base-Base interactions energy: -148.928 where: short stacking energy: -58.378 Base-Backbone interact. energy: -1.087 local terms energy: -78.297748 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -226.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.078475 (E_RNA) where: Base-Base interactions energy: -149.024 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.317 local terms energy: -77.736919 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -227.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.606099 (E_RNA) where: Base-Base interactions energy: -154.837 where: short stacking energy: -72.380 Base-Backbone interact. energy: -0.818 local terms energy: -71.951945 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -203.598024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.611580 (E_RNA) where: Base-Base interactions energy: -128.684 where: short stacking energy: -62.846 Base-Backbone interact. energy: -0.444 local terms energy: -74.484189 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -196.148630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.148630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.559621 (E_RNA) where: Base-Base interactions energy: -129.497 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.035 local terms energy: -67.027638 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -163.528380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.528380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.619725 (E_RNA) where: Base-Base interactions energy: -100.224 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.515 local terms energy: -62.881146 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -158.783985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.783985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.783985 (E_RNA) where: Base-Base interactions energy: -99.873 where: short stacking energy: -46.759 Base-Backbone interact. energy: -0.840 local terms energy: -58.070981 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -148.844289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.844289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.934220 (E_RNA) where: Base-Base interactions energy: -92.190 where: short stacking energy: -41.531 Base-Backbone interact. energy: 0.772 local terms energy: -57.516212 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15204450 moves confirmed later: 17843219 all moves confirmed: 33047669 percent of confirmed moves: 4.130959 current total energy: -207.623971 recalc. total energy: -207.623971 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13938634 moves confirmed later: 16052325 all moves confirmed: 29990959 percent of confirmed moves: 3.748870 current total energy: -161.805832 recalc. total energy: -161.805832 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14924538 moves confirmed later: 17449125 all moves confirmed: 32373663 percent of confirmed moves: 4.046708 current total energy: -182.726734 recalc. total energy: -182.726734 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16069301 moves confirmed later: 19041286 all moves confirmed: 35110587 percent of confirmed moves: 4.388823 current total energy: -185.131455 recalc. total energy: -185.131455 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14677503 moves confirmed later: 17114134 all moves confirmed: 31791637 percent of confirmed moves: 3.973955 current total energy: -191.260545 recalc. total energy: -191.260545 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14932869 moves confirmed later: 17488669 all moves confirmed: 32421538 percent of confirmed moves: 4.052692 current total energy: -161.649347 recalc. total energy: -161.649347 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15935170 moves confirmed later: 18850718 all moves confirmed: 34785888 percent of confirmed moves: 4.348236 current total energy: -164.650922 recalc. total energy: -164.650922 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14746768 moves confirmed later: 17186857 all moves confirmed: 31933625 percent of confirmed moves: 3.991703 current total energy: -126.676290 recalc. total energy: -126.676290 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16517597 moves confirmed later: 19666922 all moves confirmed: 36184519 percent of confirmed moves: 4.523065 current total energy: -91.137514 recalc. total energy: -91.137514 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15704058 moves confirmed later: 18543887 all moves confirmed: 34247945 percent of confirmed moves: 4.280993 current total energy: -123.437705 recalc. total energy: -123.437705 out arg RESULTS//1/miR34a_5p-297e0d6a_01 Time of doing 8000000 iterations: 37658.068 seconds